(4-{4-[(2-Chloroethyl)sulfanyl]butanamido}phenyl)phosphonic acid
Basic information
- CAS
64157-93-3- Standard SMILES
O=C(CCCSCCCl)Nc1ccc(P(=O)(O)O)cc1- InChIKey
FOBPLCXYOBBQMI-UHFFFAOYSA-N- Molecular formula
- C12H17ClNO4PS
- Average molar mass
- 337.76 g/mol
- Monoisotopic mass
- 337.0304439
Names & identifiers
- Preferred name
- (4-{4-[(2-Chloroethyl)sulfanyl]butanamido}phenyl)phosphonic acid
- IUPAC
- [4-[4-(2-chloroethylsulfanyl)butanoylamino]phenyl]phosphonic acid
Names & synonyms
64157-93-3NSC266200CHEMBL3276912DTXSID90313090(4-{4-[(2-Chloroethyl)sulfanyl]butanamido}phenyl)phosphonic acidNSC-266200
Database identifiers
- CAS
64157-93-3- PubChem CID
- 320044
- DTXSID
DTXSID90313090- ChEMBL
CHEMBL3276912
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 344
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…