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87346-53-0 | Benzoic acid, 4-methoxy-3-(methylthio)-
CAS No: 87346-53-0 Catalog No: AG004HGO MDL No:
Product Description
Catalog Number:
AG004HGO
Chemical Name:
Benzoic acid, 4-methoxy-3-(methylthio)-
CAS Number:
87346-53-0
Molecular Formula:
C9H10O3S
Molecular Weight:
198.2389
IUPAC Name:
4-methoxy-3-methylsulfanylbenzoic acid
InChI:
InChI=1S/C9H10O3S/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
InChI Key:
IKLIRIKNLSNYOF-UHFFFAOYSA-N
SMILES:
CSc1cc(ccc1OC)C(=O)O
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.035g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.236g/mol
Monoisotopic Mass:
198.035g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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