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89106-54-7 | Benzoic acid, 2-methyl-5-sulfo-
CAS No: 89106-54-7 Catalog No: AG003ZTT MDL No:
Product Description
Catalog Number:
AG003ZTT
Chemical Name:
Benzoic acid, 2-methyl-5-sulfo-
CAS Number:
89106-54-7
Molecular Formula:
C8H8O5S
Molecular Weight:
216.2111
IUPAC Name:
2-methyl-5-sulfobenzoic acid
InChI:
InChI=1S/C8H8O5S/c1-5-2-3-6(14(11,12)13)4-7(5)8(9)10/h2-4H,1H3,(H,9,10)(H,11,12,13)
InChI Key:
XLZIMNOFNAIGGZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(ccc1C)S(=O)(=O)O
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.009g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
216.207g/mol
Monoisotopic Mass:
216.009g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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