5-(Ethylsulphonyl)-4-nitro-o-anisic acid
Basic information
- CAS
79893-22-4- Standard SMILES
CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1[N+](=O)[O-]- InChIKey
NCMKWHOWUUZOFU-UHFFFAOYSA-N- Molecular formula
- C10H11NO7S
- Average molar mass
- 289.26 g/mol
- Monoisotopic mass
- 289.02562286
Names & identifiers
- Preferred name
- 5-(Ethylsulphonyl)-4-nitro-o-anisic acid
- IUPAC
- 5-ethylsulfonyl-2-methoxy-4-nitrobenzoic acid
- English name
- 5-(ethylsulphonyl)-4-nitro-o-anisic acid
- Molecular formula
- C10H11NO7S
- Molecular weight
- 289.26
Names & synonyms
5-(Ethylsulphonyl)-4-nitro-o-anisic acid79893-22-4EINECS 279-336-75-ethylsulfonyl-2-methoxy-4-nitrobenzoic acidSCHEMBL224188755-(ETHANESULFONYL)-2-METHOXY-4-NITROBENZOIC ACIDNCMKWHOWUUZOFU-UHFFFAOYSA-NDTXSID101000824NS000621805-(ethylsulfonyl)-2-methoxy-4-nitrobenzoic acidBenzoic acid,5-(ethylsulfonyl)-2-methoxy-4-nitro-
Database identifiers
- CAS
79893-22-4- PubChem CID
- 3018897
- DTXSID
DTXSID101000824- EC Number
- 279-336-7
- Nikkaji
- J320.202J
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- Boiling point
- 564.7 · 564.7±50.0 °C(Predicted)
- Density
- 1.475 · 1.475±0.06 g/cm3(Predicted)
- pka
- 2.47 · 2.47±0.13(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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