Basic information
- CAS
173450-67-4- Standard SMILES
CCCc1cc(C(=O)O)ccc1O[C@@H](C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2- InChIKey
JPPYWKVKLSBQJM-AREMUKBSSA-N- Molecular formula
- C28H29NO8S
- Average molar mass
- 539.6 g/mol
- Monoisotopic mass
- 539.16138806
Names & identifiers
- Preferred name
- Benzoic acid, 4-((1R)-1-(1,3-benzodioxol-5-yl)-2-(((4-(1-methylethyl)phenyl)sulfonyl)amino)-2-oxoethoxy)-3-propyl-
- IUPAC
- 4-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]ethoxy]-3-propylbenzoic acid
Names & synonyms
173450-67-4Benzoic acid, 4-((1R)-1-(1,3-benzodioxol-5-yl)-2-(((4-(1-methylethyl)phenyl)sulfonyl)amino)-2-oxoethoxy)-3-propyl-DTXSID701696184-{(1R)-1-(2H-1,3-Benzodioxol-5-yl)-2-oxo-2-[4-(propan-2-yl)benzene-1-sulfonamido]ethoxy}-3-propylbenzoic acid
Database identifiers
- CAS
173450-67-4- PubChem CID
- 154018
- DTXSID
DTXSID70169618- Nikkaji
- J894.194G
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 910
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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