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CAS 175712-02-4
PharmaCompass
CAS 175712-02-4
Also known as: 175712-02-4, ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate, [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate, C20h18clf2n3o4s, Ks-00000srd, Molport-039-141-913
Molecular Formula
C20H18ClF2N3O4S
Molecular Weight
469.888  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-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate

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

4. C20h18clf2n3o4s

5. Ks-00000srd

6. Molport-039-141-913

7. 9255ah

8. Akos027324378

9. Zinc140123859

10. Acn-048339

11. Ds-11496

12. Bg01167524

13. [(3s,5r)-5-(2,4-difluoro-phenyl)-5-[1,2,4]triazol-1-ylmethyl-tetrahydro-furan-3-ylmethyl 4-chlorobenzenesulfonate

14. [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methyl 4-chlorobenzenesulfonate

15. 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 469.888 g/mol
Molecular Formula C20H18ClF2N3O4S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass469.067 g/mol
Monoisotopic Mass469.067 g/mol
Topological Polar Surface Area91.7 A^2
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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