Basic information
- CAS
41480-05-1- Standard SMILES
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccccc1- InChIKey
PAWIDEIFQKJVBG-UHFFFAOYSA-N- Molecular formula
- C12H9NO5S
- Average molar mass
- 279.27 g/mol
- Monoisotopic mass
- 279.02014356
Names & identifiers
- Preferred name
- Phenyl o-nitrobenzenesulphonate
- IUPAC
- phenyl 2-nitrobenzenesulfonate
- English name
- phenyl o-nitrobenzenesulphonate
- Molecular formula
- C12H9NO5S
- Molecular weight
- 279.27
Names & synonyms
phenyl 2-nitrobenzenesulfonate41480-05-1Phenyl o-nitrobenzenesulphonateNSC146137NSC642585NSC-146137phenyl 2-nitrobenzene-1-sulfonateEINECS 255-388-6PHENYL O-NITROBENZENESULFONATEE24NG9VE8DPhenyl 2-nitrobenzene sulfonateSCHEMBL11543322
Show more names
o-Nitrobenzenesulfonic acid phenyl ester
DTXSID20194374PAWIDEIFQKJVBG-UHFFFAOYSA-NAKOS008677750NSC 146137NSC-642585NS00030992Benzenesulfonic acid, 2-nitro-, phenyl esterPhenyl 2-(hydroxy(oxido)amino)benzenesulfonate
Database identifiers
- CAS
41480-05-1- PubChem CID
- 98543
- DTXSID
DTXSID20194374- UNII
- E24NG9VE8D
- EC Number
- 255-388-6
- Nikkaji
- J62.906E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Melting point
- 47 · 47-48 °C
- Boiling point
- 457.4 · 457.4±37.0 °C(Predicted)
- Density
- 1.432 · 1.432±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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