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1368374-12-2 | Benzoic acid, 5-methyl-2-(methylsulfonyl)-, methyl ester
CAS No: 1368374-12-2 Catalog No: AG0012G0 MDL No:MFCD28101619
Product Description
Catalog Number:
AG0012G0
Chemical Name:
Benzoic acid, 5-methyl-2-(methylsulfonyl)-, methyl ester
CAS Number:
1368374-12-2
Molecular Formula:
C10H12O4S
Molecular Weight:
228.2649
MDL Number:
MFCD28101619
IUPAC Name:
methyl 5-methyl-2-methylsulfonylbenzoate
InChI:
InChI=1S/C10H12O4S/c1-7-4-5-9(15(3,12)13)8(6-7)10(11)14-2/h4-6H,1-3H3
InChI Key:
IUBYHAGXBWUIOT-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(C)ccc1S(=O)(=O)C
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.046g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.262g/mol
Monoisotopic Mass:
228.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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