Basic information
- CAS
91527-95-6- Standard SMILES
CC(C)c1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1- InChIKey
DKXGMFJGXGXYOZ-UHFFFAOYSA-N- Molecular formula
- C16H15ClO2S
- Average molar mass
- 306.8 g/mol
- Monoisotopic mass
- 306.0481286
Names & identifiers
- Preferred name
- 5-Chloro-2-[[4-(1-methylethyl)phenyl]thio]benzoic acid
- IUPAC
- 5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzoic acid
Names & synonyms
5-Chloro-2-[[4-(1-methylethyl)phenyl]thio]benzoic acid91527-95-6DTXSID301209713AKOS012821865AE-641/046390055-chloro-2-[(4-isopropylphenyl)sulfanyl]benzoic acid5-Chloro-2-{[4-(propan-2-yl)phenyl]sulfanyl}benzoic acid
Database identifiers
- CAS
91527-95-6- PubChem CID
- 826751
- DTXSID
DTXSID301209713
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 326
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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