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1025-94-1 | Benzoic acid, 2-[(2-phenylethyl)thio]-
CAS No: 1025-94-1 Catalog No: AG0007LM MDL No:MFCD04225681
Product Description
Catalog Number:
AG0007LM
Chemical Name:
Benzoic acid, 2-[(2-phenylethyl)thio]-
CAS Number:
1025-94-1
Molecular Formula:
C15H14O2S
Molecular Weight:
258.3355
MDL Number:
MFCD04225681
IUPAC Name:
2-(2-phenylethylsulfanyl)benzoic acid
InChI:
InChI=1S/C15H14O2S/c16-15(17)13-8-4-5-9-14(13)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
InChI Key:
BAAPLKBZYLCPNA-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1SCCc1ccccc1
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.071g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.335g/mol
Monoisotopic Mass:
258.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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