4-Nitrobenzenesulfonic acid

C₆H₅NO₅SCAS 138-42-1203.17 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

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H318 Causes serious eye damage66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

138-42-1

SMILES

O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1

InChIKey

SPXOTSHWBDUUMT-UHFFFAOYSA-N

InChI

InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)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

6 names

Benzenesulfonic acid, 4-nitro-
Benzenesulfonic acid, p-nitro-
p-Nitrobenzenesulfonic acid
p-Nitrophenylsulfonic acid
4-Nitrophenylsulfonic acid
NSC 5376

Work with 4-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 acid89-02-158 % similar 1,4-Dinitrobenzene100-25-458 % similar 1-(Methylsulfonyl)-4-nitrobenzene2976-30-958 % similar 4-Nitrobenzenesulfonamide6325-93-558 % similar 4-Nitrobenzenesulfonyl chloride98-74-858 % similar 4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-757 % similar 2-Methyl-5-nitrobenzenesulfonic acid121-03-955 % similar 4-Chloro-3-nitrobenzenesulfonic acid121-18-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Nitrobenzenesulfonic acid80-82-0 3-Nitrobenzenesulfonic acid98-47-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook