2-Nitrobenzenesulfonic acid

C6H5NO5SCAS 80-82-0203.17 g/mol

Open in Covalent MOL file
ON+O−SOOHO
NitroSulfonic 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 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 40 ECHA notifiers. Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

5 names
  • Benzenesulfonic acid, 2-nitro-
  • Benzenesulfonic acid, o-nitro-
  • o-Nitrobenzenesulfonic acid
  • 2-Nitrobenzene-1-sulfonic acid
  • 2-Nitrobenzenesulphonic 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-Nitrobenzenesulfonamide5455-59-460 % 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 2,2′-Dinitrobiphenyl2436-96-650 % 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