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88489-86-5 | Benzoic acid, 4-(chlorothio)-, methyl ester
CAS No: 88489-86-5 Catalog No: AG0049QW MDL No:
Product Description
Catalog Number:
AG0049QW
Chemical Name:
Benzoic acid, 4-(chlorothio)-, methyl ester
CAS Number:
88489-86-5
Molecular Formula:
C8H7ClO2S
Molecular Weight:
202.6580
IUPAC Name:
methyl 4-chlorosulfanylbenzoate
InChI:
InChI=1S/C8H7ClO2S/c1-11-8(10)6-2-4-7(12-9)5-3-6/h2-5H,1H3
InChI Key:
MUCCVPQZMHCDHL-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)SCl
Properties
Complexity:
155
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.986g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
202.652g/mol
Monoisotopic Mass:
201.986g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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