3-[(4-Nitrophenyl)sulfonyl]butanoic acid
Basic information
- CAS
5451-34-3- Standard SMILES
CC(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
WQIRLCXVDGJNTO-UHFFFAOYSA-N- Molecular formula
- C10H11NO6S
- Average molar mass
- 273.26 g/mol
- Monoisotopic mass
- 273.03070824
Names & identifiers
- Preferred name
- 3-[(4-Nitrophenyl)sulfonyl]butanoic acid
- IUPAC
- 3-(4-nitrophenyl)sulfonylbutanoic acid
Names & synonyms
5451-34-33-[(4-nitrophenyl)sulfonyl]butanoic acid3-(4-nitrophenyl)sulfonylbutanoic acidNSC18328DTXSID30280732NSC-18328Butyric acid, 3-(p-nitro-phenylsulfonyl)-3-(4-Nitrobenzene-1-sulfonyl)butanoic acid
Database identifiers
- CAS
5451-34-3- PubChem CID
- 227115
- DTXSID
DTXSID30280732
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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