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136997-81-4 | Benzoic acid, (phenylthio)- (9CI)
CAS No: 136997-81-4 Catalog No: AG0012O5 MDL No:
Product Description
Catalog Number:
AG0012O5
Chemical Name:
Benzoic acid, (phenylthio)- (9CI)
CAS Number:
136997-81-4
Molecular Formula:
C13H10O2S
Molecular Weight:
230.2823
IUPAC Name:
2-phenylsulfanylbenzoic acid
InChI:
InChI=1S/C13H10O2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChI Key:
PMLBXJKQYSENQH-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1Sc1ccccc1
EC Number:
216-200-8
NSC Number:
40917
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.04g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
230.281g/mol
Monoisotopic Mass:
230.04g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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