2-Nitrobenzenesulfonic acid

C₆H₅NO₅SCAS 80-82-0203.17 g/mol

Open in Covalent MOL file

Nitro Sulfonic acid

Properties

Molecular formula: C₆H₅NO₅S
Molar mass: 203.17 g/mol
Exact mass: 202.9888 Da
logP: 0.84Crippen estimate
Polar surface area: 97.5 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Identifiers

CAS number

80-82-0

SMILES

O=[N+]([O-])c1ccccc1S(=O)(=O)O

InChIKey

HWTDMFJYBAURQR-UHFFFAOYSA-N

InChI

InChI=1S/C6H5NO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Benzenesulfonic acid, 2-nitro-
Benzenesulfonic acid, o-nitro-
o-Nitrobenzenesulfonic acid
2-Nitrobenzene-1-sulfonic acid

Work with 2-Nitrobenzenesulfonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dinitrobenzenesulfonic acid89-02-164 % similar 2-Nitrobenzenesulfonyl chloride1694-92-460 % similar 2-Nitrophenyl phenyl sulfone31515-43-258 % similar 1,2-Dinitrobenzene528-29-055 % similar 2,4,6-Trinitrobenzenesulfonic acid2508-19-251 % similar 4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-750 % similar Nitrophenol88-75-550 % similar 2-Methyl-5-nitrobenzenesulfonic acid121-03-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitrobenzenesulfonic acid138-42-1 3-Nitrobenzenesulfonic acid98-47-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook