AG00214F

175712-02-4 | 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)-

AG00214F

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CAS Number	175712-02-4
Catalog Number	AG00214F(AGN-PC-0WG35Y)
Chemical Name	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)-
EC Number	605-760-2
IUPAC Name	[(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate
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
InChI Key	WUPORSBDFSRGHD-XOBRGWDASA-N
MDL Number	MFCD28009665
Molecular Formula	C20H18ClF2N3O4S
Molecular Weight	469.8894
SMILES	O=S(C1=CC=C(Cl)C=C1)(OC[C@@H]2CO[C@@](CN3N=CN=C3)(C4=CC=C(F)C=C4F)C2)=O
Synonyms	175712-02-4, ((3S,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate, C20H18ClF2N3O4S, KS-00000SRD, 9255AH, ZINC140123859, ACN-048339, DS-11496, [(3S,5R)-5-(2,4-Difluoro-phenyl)-5-[1,2,4]triazol-1-ylmethyl-tetrahydro-furan-3-ylmethyl 4-chlorobenzenesulfonate, [(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate, 4-Chlorobenzenesulfonic acid [(3S)-5alpha-(2,4-difluorophenyl)-5-(1H-1,2,4-triazole-1-ylmethyl)tetrahydrofuran-3beta-yl]methyl ester, 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)-, [(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methyl 4-chlorobenzenesulfonate, 4-Chloro-benzenesulfonic acid 5-(2,4-difluoro-phenyl)-5-[1,2,4]triazol-1-ylMethyl-tetrahydro-furan-3-ylMethyl ester,

Complexity	707
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	469.067g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	469.888g/mol
Monoisotopic Mass	469.067g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	91.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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