Basic information
- CAS
66949-30-2- Standard SMILES
O=C(O)c1ccc([N+](=O)[O-])cc1Sc1ccc(Cl)cc1- InChIKey
XKBFFZWKURTUHL-UHFFFAOYSA-N- Molecular formula
- C13H8ClNO4S
- Average molar mass
- 309.73 g/mol
- Monoisotopic mass
- 308.9862566
Names & identifiers
- Preferred name
- 2-[(4-Chlorophenyl)thio]-4-nitrobenzoic acid
- IUPAC
- 2-(4-chlorophenyl)sulfanyl-4-nitrobenzoic acid
Names & synonyms
2-[(4-Chlorophenyl)thio]-4-nitrobenzoic acidDTXSID501259407AKOS01336320066949-30-22-[(4-Chlorophenyl)sulfanyl]-4-nitrobenzoic acid
Database identifiers
- CAS
66949-30-2- PubChem CID
- 12404371
- DTXSID
DTXSID501259407
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 368
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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