Benzenesulfonic acid, 3-nitro-, 1-methylethyl ester
Basic information
- CAS
64704-12-7- Standard SMILES
CC(C)OS(=O)(=O)c1cccc([N+](=O)[O-])c1- InChIKey
QJLJNGISHZEJKJ-UHFFFAOYSA-N- Molecular formula
- C9H11NO5S
- Average molar mass
- 245.25 g/mol
- Monoisotopic mass
- 245.03579362
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 3-nitro-, 1-methylethyl ester
- IUPAC
- propan-2-yl 3-nitrobenzenesulfonate
- English name
- Isopropyl m-nitrobenzenesulfonate
- Molecular formula
- C9H11NO5S
- Molecular weight
- 245.25
Names & synonyms
Benzenesulfonic acid, 3-nitro-, 1-methylethyl ester64704-12-7propan-2-yl 3-nitrobenzenesulfonateDTXSID80215039ISOPROPYL 3-NITROBENZENESULFONATEPropan-2-yl 3-nitrobenzene-1-sulfonateIsopropyl m-nitrobenzenesulfonate3-Nitrobenzenesulfonic acid 1-methylethyl ester
Database identifiers
- CAS
64704-12-7- PubChem CID
- 149222
- DTXSID
DTXSID80215039
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Boiling point
- 368.6 · 368.6±25.0 °C(Predicted)
- Density
- 1.341 · 1.341±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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