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102203-61-2 | Benzoic acid, 4-(mercaptomethyl)-, methyl ester
CAS No: 102203-61-2 Catalog No: AG0006WU MDL No:MFCD14631594
Product Description
Catalog Number:
AG0006WU
Chemical Name:
Benzoic acid, 4-(mercaptomethyl)-, methyl ester
CAS Number:
102203-61-2
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
MDL Number:
MFCD14631594
IUPAC Name:
methyl 4-(sulfanylmethyl)benzoate
InChI:
InChI=1S/C9H10O2S/c1-11-9(10)8-4-2-7(6-12)3-5-8/h2-5,12H,6H2,1H3
InChI Key:
KEXBODNZFOYNET-UHFFFAOYSA-N
SMILES:
SCc1ccc(cc1)C(=O)OC
Properties
Complexity:
151
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
182.237g/mol
Monoisotopic Mass:
182.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
27.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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