chempirical

Stattic

C8H5NO4SCAS 19983-44-9211.19 g/mol

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ON+O−SOO
AlkeneNitroSulfone

Properties

Molecular formula
C8H5NO4S
Molar mass
211.19 g/mol
Exact mass
210.9939 Da
Melting point
187–188 °C
logP
1.35Crippen estimate
Polar surface area
77.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
19983-44-9
SMILES
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey
ZRRGOUHITGRLBA-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H

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

Names and synonyms

2 names
  • Benzo[b]thiophene, 6-nitro-, 1,1-dioxide
  • 6-Nitrobenzo[b]thiophene 1,1-dioxide

Work with Stattic

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

4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-764 % similar 5-Amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid119-72-254 % similar Benzothiophene 1,1-dioxide825-44-546 % similar 2-Chloro-5-nitrobenzenesulfonyl chloride4533-95-345 % similar 2-Hydroxy-4-nitrobenzaldehyde2460-58-445 % similar 2-Methyl-5-nitrobenzenesulfonyl chloride121-02-844 % similar 2-Methyl-5-nitrobenzenesulfonic acid121-03-944 % similar 2-Chloro-5-nitrobenzenesulfonamide96-72-044 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook