Basic information
- CAS
653588-44-4- Standard SMILES
O=P(O)(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1- InChIKey
XHVXONOXJYWLGL-UHFFFAOYSA-N- Molecular formula
- C13H13O5PS
- Average molar mass
- 312.28 g/mol
- Monoisotopic mass
- 312.02213168
Names & identifiers
- Preferred name
- (4-Phenylphenyl)sulfonylmethylphosphonic acid
- IUPAC
- (4-phenylphenyl)sulfonylmethylphosphonic acid
Names & synonyms
(4-phenylphenyl)sulfonylmethylphosphonic acidCHEMBL174689653588-44-4DTXSID10333634Phosphonic acid, [([1,1'-biphenyl]-4-ylsulfonyl)methyl]-BDBM50137929[([1,1'-Biphenyl]-4-sulfonyl)methyl]phosphonic acid
Database identifiers
- CAS
653588-44-4- PubChem CID
- 515124
- DTXSID
DTXSID10333634- ChEMBL
CHEMBL174689
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 450
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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