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1256633-15-4 | Benzoic acid, 2-methyl-3-(methylsulfonyl)-, methyl ester
CAS No: 1256633-15-4 Catalog No: AG000OAE MDL No:MFCD18071000
Product Description
Catalog Number:
AG000OAE
Chemical Name:
Benzoic acid, 2-methyl-3-(methylsulfonyl)-, methyl ester
CAS Number:
1256633-15-4
Molecular Formula:
C10H12O4S
Molecular Weight:
228.2649
MDL Number:
MFCD18071000
IUPAC Name:
methyl 2-methyl-3-methylsulfonylbenzoate
InChI:
InChI=1S/C10H12O4S/c1-7-8(10(11)14-2)5-4-6-9(7)15(3,12)13/h4-6H,1-3H3
InChI Key:
XHFQPCDSXMVFMZ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1C)S(=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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