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1027730-68-2 | Benzeneacetic acid, 3-(methylsulfinyl)-
CAS No: 1027730-68-2 Catalog No: AG0008C8 MDL No:
Product Description
Catalog Number:
AG0008C8
Chemical Name:
Benzeneacetic acid, 3-(methylsulfinyl)-
CAS Number:
1027730-68-2
Molecular Formula:
C9H10O3S
Molecular Weight:
198.2389
IUPAC Name:
2-(3-methylsulfinylphenyl)acetic acid
InChI:
InChI=1S/C9H10O3S/c1-13(12)8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChI Key:
DXFCQIDRHQFCHE-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1cccc(c1)S(=O)C
Properties
Complexity:
215
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:
73.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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