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113770-65-3 | 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel-
CAS No: 113770-65-3 Catalog No: AG0009MQ MDL No:MFCD08706387
Product Description
Catalog Number:
AG0009MQ
Chemical Name:
1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel-
CAS Number:
113770-65-3
Molecular Formula:
C20H19Cl2N3O5S
Molecular Weight:
484.3530
MDL Number:
MFCD08706387
IUPAC Name:
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C20H19Cl2N3O5S/c1-14-2-5-17(6-3-14)31(26,27)29-10-16-9-28-20(30-16,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22/h2-8,12-13,16H,9-11H2,1H3/t16-,20+/m0/s1
InChI Key:
USLNGHIZGCHFQQ-OXJNMPFZSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1CO[C@](O1)(Cn1ncnc1)c1ccc(cc1Cl)Cl
EC Number:
601-280-2
Properties
Complexity:
703
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
483.042g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
484.348g/mol
Monoisotopic Mass:
483.042g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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