[[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid

C13H14ClNO8P2S — CID 53361486

IUPAC[[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C13H14ClNO8P2S/c14-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26(22,23)15-13(24(16,17)18)25(19,20)21/h1-8,13,15H,(H2,16,17,18)(H2,19,20,21)
InChIKeyGGXPSOYEDIWMFG-UHFFFAOYSA-N
MW441.72 g/mol
LogP1.92
Rot. Bonds6

About [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid

[[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid (PubChem CID 53361486) has the molecular formula C13H14ClNO8P2S and a molecular weight of 441.72 g/mol. Its IUPAC name is [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid
PubChem CID53361486
Molecular FormulaC13H14ClNO8P2S
Molecular Weight441.72 g/mol
Exact Mass440.96
IUPAC Name[[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C13H14ClNO8P2S/c14-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26(22,23)15-13(24(16,17)18)25(19,20)21/h1-8,13,15H,(H2,16,17,18)(H2,19,20,21)
InChIKeyGGXPSOYEDIWMFG-UHFFFAOYSA-N
XLogP1.92
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.72
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid (CID 53361486) is [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O.
What is the InChIKey of [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid?
The InChIKey is GGXPSOYEDIWMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO8P2S/c14-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26(22,23)15-13(24(16,17)18)25(19,20)21/h1-8,13,15H,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid?
[[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid has a molecular weight of 441.72 g/mol, XLogP of 1.92, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-(4-chlorophenyl)phenyl]sulfonylamino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 53361486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).