Basic information
- CAS
193021-81-7- Standard SMILES
CC(C)(CSc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O- InChIKey
DABDBMBWIYRVPJ-UHFFFAOYSA-N- Molecular formula
- C17H17ClO3S
- Average molar mass
- 336.8 g/mol
- Monoisotopic mass
- 336.05869308
Names & identifiers
- Preferred name
- 3-[4-(4-Chlorophenoxy)phenylthio]-2,2-dimethyl propionic acid
- IUPAC
- 3-[4-(4-chlorophenoxy)phenyl]sulfanyl-2,2-dimethylpropanoic acid
Names & synonyms
SCHEMBL7298915DABDBMBWIYRVPJ-UHFFFAOYSA-NDTXSID4011798523-[4-(4-chlorophenoxy)phenylthio]-2,2-dimethyl propionic acid193021-81-73-[[4-(4-Chlorophenoxy)phenyl]thio]-2,2-dimethylpropanoic acid3-{[4-(4-Chlorophenoxy)phenyl]sulfanyl}-2,2-dimethylpropanoic acid
Database identifiers
- CAS
193021-81-7- PubChem CID
- 21224344
- DTXSID
DTXSID401179852
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 359
Related reactions
2 records
Compound notes
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