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CAS 175712-02-4 manufacturers and suppliers on PharmaCompass

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CAS 175712-02-4
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 Weight 469.9 g/mol
Molecular Formula C20H18ClF2N3O4S
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass469.0674613 g/mol
Monoisotopic Mass469.0674613 g/mol
Topological Polar Surface Area91.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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