Basic information
- CAS
595582-47-1- Standard SMILES
COc1ccc(NS(=O)(=O)CC(=O)O)cc1[N+](=O)[O-]- InChIKey
WPZJJAGHKIREHR-UHFFFAOYSA-N- Molecular formula
- C9H10N2O7S
- Average molar mass
- 290.25 g/mol
- Monoisotopic mass
- 290.02087184
Names & identifiers
- Preferred name
- 3-Nitro-4-methoxyanilinosulfonyl acetic acid
- IUPAC
- 2-[(4-methoxy-3-nitrophenyl)sulfamoyl]acetic acid
- English name
- 3-Nitro-4-methoxyanilinosulfonyl acetic acid
- Molecular formula
- C9H10N2O7S
- Molecular weight
- 290.25
Names & synonyms
595582-47-13-Nitro-4-methoxyanilinosulfonyl acetic acidSCHEMBL2212133DTXSID00673718WPZJJAGHKIREHR-UHFFFAOYSA-NAKOS015961275AB25023AC-136444-methoxy-3-nitroanilinesulfonylacetic acid[(4-Methoxy-3-nitrophenyl)sulfamoyl]acetic acidAcetic acid, 2-[[(4-methoxy-3-nitrophenyl)amino]sulfonyl]-
Database identifiers
- CAS
595582-47-1- PubChem CID
- 46705335
- DTXSID
DTXSID00673718
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Boiling point
- 527.9 · 527.9±60.0 °C(Predicted)
- Density
- 1.64 · 1.640±0.06 g/cm3(Predicted)
- pka
- 2.54 · 2.54±0.10(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
1 records
Compound notes
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