benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid

C14H14ClO5PS — CID 19690864

IUPACbenzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid
SMILESO=P(O)(COS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C14H14ClO5PS/c15-13-6-8-14(9-7-13)22(18,19)20-11-21(16,17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)
InChIKeyRIZIUGCNXYPAAL-UHFFFAOYSA-N
MW360.76 g/mol
LogP3.47
Rot. Bonds6

About benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid

benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid (PubChem CID 19690864) has the molecular formula C14H14ClO5PS and a molecular weight of 360.76 g/mol. Its IUPAC name is benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid
PubChem CID19690864
Molecular FormulaC14H14ClO5PS
Molecular Weight360.76 g/mol
Exact Mass360.00
IUPAC Namebenzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid
SMILESO=P(O)(COS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C14H14ClO5PS/c15-13-6-8-14(9-7-13)22(18,19)20-11-21(16,17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)
InChIKeyRIZIUGCNXYPAAL-UHFFFAOYSA-N
XLogP3.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid?
The IUPAC name of benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid (CID 19690864) is benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid.
What is the SMILES notation for benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid?
The canonical SMILES for benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid is O=P(O)(COS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid?
The InChIKey is RIZIUGCNXYPAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClO5PS/c15-13-6-8-14(9-7-13)22(18,19)20-11-21(16,17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17).
What are the key properties of benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid?
benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid has a molecular weight of 360.76 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4-chlorophenyl)sulfonyloxymethyl]phosphinic acid is sourced from PubChem (CID 19690864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).