Basic information
- CAS
5293-55-0- Standard SMILES
CC(C)(C)S(=O)(=O)c1ccccc1C(=O)O- InChIKey
DMVRWIFNWLXYIP-UHFFFAOYSA-N- Molecular formula
- C11H14O4S
- Average molar mass
- 242.29 g/mol
- Monoisotopic mass
- 242.0612801
Names & identifiers
- Preferred name
- 2-(Tert-butylsulfonyl)benzoic acid
- IUPAC
- 2-tert-butylsulfonylbenzoic acid
Names & synonyms
2-(tert-butylsulfonyl)benzoic acid5293-55-02-tert-butylsulfonylbenzoic acid2-tert-Butylsulfonyl-benzoic acid2-(2-Methyl-propane-2-sulfonyl)-benzoic acidBenzoic acid, 2-[(1,1-dimethylethyl)sulfonyl]-Oprea1_091240Oprea1_526266MLS000029415CHEMBL1871871SCHEMBL12492308DTXSID90349475
Show more names
HMS1704H06HMS2298H03SMR0000090882-(2-methylpropane-2-sulfonyl)benzoic acidSR-01000311849SR-01000311849-1
Database identifiers
- CAS
5293-55-0- PubChem CID
- 649264
- DTXSID
DTXSID90349475- ChEMBL
CHEMBL1871871
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 358
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…