Basic information
- Standard SMILES
CC(C)(C)OC(=O)NS(=O)(=O)c1ccccc1C(=O)O- InChIKey
CBYFPJLZMRLTNN-UHFFFAOYSA-N- Molecular formula
- C12H15NO6S
- Average molar mass
- 301.32 g/mol
- Monoisotopic mass
- 301.06200837
Names & identifiers
- Preferred name
- 2-{[(Tert-butoxycarbonyl)amino]sulfonyl}benzoic acid
- IUPAC
- 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid
Names & synonyms
SCHEMBL3529000SCHEMBL30339217CBYFPJLZMRLTNN-UHFFFAOYSA-NDB-4226562-{[(tert-butoxycarbonyl)amino]sulfonyl}benzoic acid2-[[[(1,1-Dimethylethoxy)carbonyl]amino]sulfonyl]benzoic acid716359-59-0
Database identifiers
- PubChem CID
- 58728675
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 473
Related reactions
3 records
Compound notes
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