3H-1,2-Benzoxathiole, 5-nitro-, 2,2-dioxide
Basic information
- CAS
14618-10-1- Standard SMILES
O=[N+]([O-])c1ccc2c(c1)CS(=O)(=O)O2- InChIKey
NKGKZWZGRMZCMO-UHFFFAOYSA-N- Molecular formula
- C7H5NO5S
- Average molar mass
- 215.19 g/mol
- Monoisotopic mass
- 214.98884343
Overview
carbonic anhydrase substrate
Names & identifiers
- Preferred name
- 3H-1,2-Benzoxathiole, 5-nitro-, 2,2-dioxide
- IUPAC
- 5-nitro-3H-1,2λ6-benzoxathiole 2,2-dioxide
- English name
- 5-nitro-3H-1,2-benzoxathiole 2,2-dioxide
- Molecular formula
- C7H5NO5S
- Molecular weight
- 215.1833
Names & synonyms
14618-10-13H-1,2-Benzoxathiole, 5-nitro-, 2,2-dioxide5-Nitro-3H-1,2-benzoxathiole 2,2-dioxideAI3-61464A4DZM2SN5YNSC-121602DTXSID80657952-Hydroxy-5-nitro-alpha toluenesulfonic acid sultoneHNTASRefChem:95718DTXCID2034758238-655-1
Show more names
5-Nitro-3H-1,2-benzoxathiole S,S-Dioxide5-Nitro-3H-benzo[d][1,2]oxathiole 2,2-dioxide5-nitro-3H-1,2λ6-benzoxathiole 2,2-dioxide
5-nitro-1,2lambda~6~-benzoxathiole-2,2(3H)-dione5-nitro-3H-1,2lambda6-benzoxathiole-2,2-dione2-Hydroxy-5-nitrophenylmethanesulfonic acid sultone4-Hydroxy-5-nitrophenylmethanesulfonic acid sultone5-nitro-3H-1,2lambda6-benzoxathiole 2,2-dioxideMFCD00231861C7H5NO5SEINECS 238-655-1
Database identifiers
- CAS
14618-10-1- PubChem CID
- 84557
- DTXSID
DTXSID8065795- UNII
- A4DZM2SN5Y
- EC Number
- 238-655-1
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Melting point
- 144 · 144-146 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
- Boiling point
- 432.3 · 432.3±45.0 °C(Predicted)
- Density
- 1.681 · 1.681±0.06 g/cm3(Predicted)
- form
- crystals
- color
- very pale yellow
- FDA UNII
- 4 DZM2SN5Y · A4DZM2SN5Y
- EPA Substance Registry System
- 3 H-1,2-Benzoxathiole, · 3H-1,2-Benzoxathiole, 5-nitro-, 2,2-dioxide (14618-10-1)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 3H-1,2-Benzoxathiole, 5-nitro-, 2,2-dioxide
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-1,2-Benzoxathiole, 5-nitro-, 2,2-dioxide: INACTIVE
Applications
Uses5-Nitro-3H-1,2-benzoxathiole S,S-Dioxide is used as a peptide coupling reagent.
Preparation methods
Preparation5-Nitro-3H-1,2-benzoxathiole S,S-Dioxide is prepared by nitration of the corresponding sultone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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