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101093-83-8 | Benzoic acid, 2-[[(4-methoxyphenyl)methyl]thio]-
CAS No: 101093-83-8 Catalog No: AG0003PV MDL No:
Product Description
Catalog Number:
AG0003PV
Chemical Name:
Benzoic acid, 2-[[(4-methoxyphenyl)methyl]thio]-
CAS Number:
101093-83-8
Molecular Formula:
C15H14O3S
Molecular Weight:
274.3349
IUPAC Name:
2-[(4-methoxyphenyl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C15H14O3S/c1-18-12-8-6-11(7-9-12)10-19-14-5-3-2-4-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChI Key:
XNWQNANDQXNBIQ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CSc1ccccc1C(=O)O
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.066g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.334g/mol
Monoisotopic Mass:
274.066g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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