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1002727-90-3 | Benzoic acid, 4-(2-thienylmethyl)-
CAS No: 1002727-90-3 Catalog No: AG0001FB MDL No:MFCD12198116
Product Description
Catalog Number:
AG0001FB
Chemical Name:
Benzoic acid, 4-(2-thienylmethyl)-
CAS Number:
1002727-90-3
Molecular Formula:
C12H10O2S
Molecular Weight:
218.2716
MDL Number:
MFCD12198116
IUPAC Name:
4-(thiophen-2-ylmethyl)benzoic acid
InChI:
InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)
InChI Key:
OAIBKSRZDOMJKZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)Cc1cccs1
Properties
Complexity:
222
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:
3
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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