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Home > Nitro Compounds > 141884-93-7
141884-93-7 | Benzoic acid, 4-[[(2-hydroxyethyl)thio]methyl]-3-nitro-
CAS No: 141884-93-7 Catalog No: AG001HAM MDL No:
Product Description
Catalog Number:
AG001HAM
Chemical Name:
Benzoic acid, 4-[[(2-hydroxyethyl)thio]methyl]-3-nitro-
CAS Number:
141884-93-7
Molecular Formula:
C10H11NO5S
Molecular Weight:
257.2630
IUPAC Name:
4-(2-hydroxyethylsulfanylmethyl)-3-nitrobenzoic acid
InChI:
InChI=1S/C10H11NO5S/c12-3-4-17-6-8-2-1-7(10(13)14)5-9(8)11(15)16/h1-2,5,12H,3-4,6H2,(H,13,14)
InChI Key:
KBZHRERMRJEJEK-UHFFFAOYSA-N
SMILES:
OCCSCc1ccc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.036g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
257.26g/mol
Monoisotopic Mass:
257.036g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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