Basic information
- CAS
18690-42-1- Standard SMILES
O=[N+]([O-])c1ccc(O)c(CS(=O)(=O)O)c1- InChIKey
VZGUELDCIMLXIM-UHFFFAOYSA-N- Molecular formula
- C7H7NO6S
- Average molar mass
- 233.2 g/mol
- Monoisotopic mass
- 232.99940812
Overview
structure given in first source; RN given refers to parent cpd
Names & identifiers
- Preferred name
- 2-Hydroxy-5-nitro-alpha-toluenesulfonic acid
- IUPAC
- (2-hydroxy-5-nitrophenyl)methanesulfonic acid
- English name
- 2-hydroxy-5-nitro-alpha-toluenesulfonic acid
- Molecular formula
- C7H7NO6S
- Molecular weight
- 233.2
Names & synonyms
2-Hydroxy-5-nitro-alpha-toluenesulfonic acid18690-42-12-HnatsDTXSID80171949Sodium 2-hydroxy-5-nitro-alpha-toluenesulfonateRefChem:87445DTXCID50944402-hydroxy-5-nitrobenzylsulfonic acid(2-hydroxy-5-nitrophenyl)methanesulfonic acidSCHEMBL3034692Benzenemethanesulfonic acid, 2-hydroxy-5-nitro-
Database identifiers
- CAS
18690-42-1- PubChem CID
- 152246
- DTXSID
DTXSID80171949
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Density
- 1.733 · 1.733±0.06 g/cm3(Predicted)
- pka
- 0.8 · 0.80±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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