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104351-51-1 | 2-((4-Methylbenzyl)thio)benzoic acid
CAS No: 104351-51-1 Catalog No: AG007Y4W MDL No:MFCD01935992
Product Description
Catalog Number:
AG007Y4W
Chemical Name:
2-((4-Methylbenzyl)thio)benzoic acid
CAS Number:
104351-51-1
Molecular Formula:
C15H14O2S
Molecular Weight:
258.3355
MDL Number:
MFCD01935992
IUPAC Name:
2-[(4-methylphenyl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C15H14O2S/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChI Key:
KHKYMBMPMKQXCP-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)CSc1ccccc1C(=O)O
Properties
Complexity:
272
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:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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