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1094326-11-0 | 4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]benzoic acid
CAS No: 1094326-11-0 Catalog No: AG019X4V MDL No:MFCD13195992
Product Description
Catalog Number:
AG019X4V
Chemical Name:
4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]benzoic acid
CAS Number:
1094326-11-0
Molecular Formula:
C13H13NO6S
Molecular Weight:
311.3104
MDL Number:
MFCD13195992
IUPAC Name:
4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]benzoic acid
InChI:
InChI=1S/C13H13NO6S/c1-8-5-10(20-14-8)7-21(17,18)12-6-9(13(15)16)3-4-11(12)19-2/h3-6H,7H2,1-2H3,(H,15,16)
InChI Key:
QXOHUSOJDPRZNW-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1S(=O)(=O)Cc1onc(c1)C)C(=O)O
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.046g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.308g/mol
Monoisotopic Mass:
311.046g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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