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177735-13-6 | Benzoic acid, 3-(3-methyl-2-thienyl)-
CAS No: 177735-13-6 Catalog No: AG0025I7 MDL No:
Product Description
Catalog Number:
AG0025I7
Chemical Name:
Benzoic acid, 3-(3-methyl-2-thienyl)-
CAS Number:
177735-13-6
Molecular Formula:
C12H10O2S
Molecular Weight:
218.2716
IUPAC Name:
3-(3-methylthiophen-2-yl)benzoic acid
InChI:
InChI=1S/C12H10O2S/c1-8-5-6-15-11(8)9-3-2-4-10(7-9)12(13)14/h2-7H,1H3,(H,13,14)
InChI Key:
FYFOEBIKMHZLAB-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)c1sccc1C
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.04g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.27g/mol
Monoisotopic Mass:
218.04g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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