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19862-91-0 | Benzoic acid, 2-[(4-methoxyphenyl)thio]-
CAS No: 19862-91-0 Catalog No: AG002BN5 MDL No:MFCD00099082
Product Description
Catalog Number:
AG002BN5
Chemical Name:
Benzoic acid, 2-[(4-methoxyphenyl)thio]-
CAS Number:
19862-91-0
Molecular Formula:
C14H12O3S
Molecular Weight:
260.3083
MDL Number:
MFCD00099082
IUPAC Name:
2-(4-methoxyphenyl)sulfanylbenzoic acid
InChI:
InChI=1S/C14H12O3S/c1-17-10-6-8-11(9-7-10)18-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChI Key:
ZECGBLVFSQQYIT-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Sc1ccccc1C(=O)O
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.051g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
260.307g/mol
Monoisotopic Mass:
260.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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