(4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid

C16H18ClO5PS — CID 54151354

IUPAC(4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid
SMILESO=P(O)(CCCc1ccccc1)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClO5PS/c17-15-8-10-16(11-9-15)24(20,21)22-13-23(18,19)12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,18,19)
InChIKeyOHYNLWBYYUUOTI-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.91
Rot. Bonds8

About (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid

(4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid (PubChem CID 54151354) has the molecular formula C16H18ClO5PS and a molecular weight of 388.81 g/mol. Its IUPAC name is (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid.

Molecular Properties

Compound Name(4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid
PubChem CID54151354
Molecular FormulaC16H18ClO5PS
Molecular Weight388.81 g/mol
Exact Mass388.03
IUPAC Name(4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid
SMILESO=P(O)(CCCc1ccccc1)COS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClO5PS/c17-15-8-10-16(11-9-15)24(20,21)22-13-23(18,19)12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,18,19)
InChIKeyOHYNLWBYYUUOTI-UHFFFAOYSA-N
XLogP3.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.91
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 (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid?
The IUPAC name of (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid (CID 54151354) is (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid.
What is the SMILES notation for (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid?
The canonical SMILES for (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid is O=P(O)(CCCc1ccccc1)COS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid?
The InChIKey is OHYNLWBYYUUOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClO5PS/c17-15-8-10-16(11-9-15)24(20,21)22-13-23(18,19)12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,18,19).
What are the key properties of (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid?
(4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid has a molecular weight of 388.81 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfonyloxymethyl-(3-phenylpropyl)phosphinic acid is sourced from PubChem (CID 54151354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).