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175135-40-7 | Benzenesulfonic acid, 3,5-dichloro-, 4-(cyanomethyl)phenyl ester
CAS No: 175135-40-7 Catalog No: AG00206O MDL No:MFCD00067751
Product Description
Catalog Number:
AG00206O
Chemical Name:
Benzenesulfonic acid, 3,5-dichloro-, 4-(cyanomethyl)phenyl ester
CAS Number:
175135-40-7
Molecular Formula:
C14H9Cl2NO3S
Molecular Weight:
342.1972
MDL Number:
MFCD00067751
IUPAC Name:
[4-(cyanomethyl)phenyl] 3,5-dichlorobenzenesulfonate
InChI:
InChI=1S/C14H9Cl2NO3S/c15-11-7-12(16)9-14(8-11)21(18,19)20-13-3-1-10(2-4-13)5-6-17/h1-4,7-9H,5H2
InChI Key:
NGZOILUZZNNHOC-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1)OS(=O)(=O)c1cc(Cl)cc(c1)Cl
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.968g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
342.19g/mol
Monoisotopic Mass:
340.968g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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