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1531-80-2 | 2-(BENZYLSULFANYL)BENZENECARBOXYLIC ACID
CAS No: 1531-80-2 Catalog No: AG00ACWZ MDL No:MFCD00995231
Product Description
Catalog Number:
AG00ACWZ
Chemical Name:
2-(BENZYLSULFANYL)BENZENECARBOXYLIC ACID
CAS Number:
1531-80-2
Molecular Formula:
C14H12O2S
Molecular Weight:
244.3089
MDL Number:
MFCD00995231
IUPAC Name:
2-benzylsulfanylbenzoic acid
InChI:
InChI=1S/C14H12O2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChI Key:
IQMZULGMADGDLC-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1SCc1ccccc1
NSC Number:
99111
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.056g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
244.308g/mol
Monoisotopic Mass:
244.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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