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Home > Nitro Compounds > 85895-88-1
85895-88-1 | 4-HYDROXY-3-METHYL-5-NITROBENZENESULFONIC ACID
CAS No: 85895-88-1 Catalog No: AG004QRA MDL No:
Product Description
Catalog Number:
AG004QRA
Chemical Name:
4-HYDROXY-3-METHYL-5-NITROBENZENESULFONIC ACID
CAS Number:
85895-88-1
Molecular Formula:
C7H7NO6S
Molecular Weight:
233.1986
IUPAC Name:
4-hydroxy-3-methyl-5-nitrobenzenesulfonic acid
InChI:
InChI=1S/C7H7NO6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,12,13,14)
InChI Key:
LCSGKIOMINQRED-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1O)C)S(=O)(=O)O
EC Number:
288-763-8
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.999g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
233.194g/mol
Monoisotopic Mass:
232.999g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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