Shanghai Minbiotech

Also known as: 175712-02-4, [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate, D-threo-pentitol, 2,5-anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-, Ks-00000srd, Schembl20917659, Dtxsid301101715

Molecular Formula

C₂₀H₁₈ClF₂N₃O₄S

Molecular Weight

469.9 g/mol

InChI Key

WUPORSBDFSRGHD-XOBRGWDASA-N

1 2D Structure

CAS 175712-02-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate

2.1.2 InChI

InChI=1S/C20H18ClF2N3O4S/c21-15-1-4-17(5-2-15)31(27,28)30-10-14-8-20(29-9-14,11-26-13-24-12-25-26)18-6-3-16(22)7-19(18)23/h1-7,12-14H,8-11H2/t14-,20-/m0/s1

2.1.3 InChI Key

WUPORSBDFSRGHD-XOBRGWDASA-N

2.1.4 Canonical SMILES

C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)COS(=O)(=O)C4=CC=C(C=C4)Cl

2.1.5 Isomeric SMILES

C1[C@@H](CO[C@@]1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)COS(=O)(=O)C4=CC=C(C=C4)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 175712-02-4

2. [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate

3. D-threo-pentitol, 2,5-anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-

4. Ks-00000srd

5. Schembl20917659

6. Dtxsid301101715

7. Amy14830

8. Mfcd28009665

9. Zinc140123859

10. [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methyl 4-chlorobenzenesulfonate

11. Ds-11496

12. Cs-0157409

13. C73349

14. A911618

15. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl4-chlorobenzenesulfonate

16. 2,5-anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

17. 4-chlorobenzenesulfonic Acid [(3s)-5alpha-(2,4-difluorophenyl)-5-(1h-1,2,4-triazole-1-ylmethyl)tetrahydrofuran-3beta-yl]methyl Ester

2.3 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₈ClF₂N₃O₄S
Molecular Weight	469.9 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	469.0674613 g/mol
Monoisotopic Mass	469.0674613 g/mol
Topological Polar Surface Area	91.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	707
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

184177-83-1

End Use API

Posaconazole

About the Company

Headquartered in Fengxian District, Shanghai Minbiotch Co., Ltd. is a company specializing in the R&D ...

Headquartered in Fengxian District, Shanghai Minbiotch Co., Ltd. is a company specializing in the R&D and production of advanced pharmaceutical intermediates and biological APIs. There are more than 1000 square meters of R&D centers in Nantong, Jiangsu and Jinan, Shandong, with more than 13,000㎡ of production sites. While supplying products to customers, the company also provides services such as technology development, technology transfer and technology exchange, aiming to provide customers with comprehensive supply and solutions in the biomedical industry.

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