bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate

C23H24ClO6PS — CID 140978786

IUPACbis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate
SMILESO=P(COS(=O)(=O)c1ccc(Cl)cc1)(OCCc1ccccc1)OCCc1ccccc1
InChIInChI=1S/C23H24ClO6PS/c24-22-11-13-23(14-12-22)32(26,27)30-19-31(25,28-17-15-20-7-3-1-4-8-20)29-18-16-21-9-5-2-6-10-21/h1-14H,15-19H2
InChIKeyAIJMERXXHXJUGF-UHFFFAOYSA-N
MW494.93 g/mol
LogP5.71
Rot. Bonds12

About bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate

bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate (PubChem CID 140978786) has the molecular formula C23H24ClO6PS and a molecular weight of 494.93 g/mol. Its IUPAC name is bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Namebis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate
PubChem CID140978786
Molecular FormulaC23H24ClO6PS
Molecular Weight494.93 g/mol
Exact Mass494.07
IUPAC Namebis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate
SMILESO=P(COS(=O)(=O)c1ccc(Cl)cc1)(OCCc1ccccc1)OCCc1ccccc1
InChIInChI=1S/C23H24ClO6PS/c24-22-11-13-23(14-12-22)32(26,27)30-19-31(25,28-17-15-20-7-3-1-4-8-20)29-18-16-21-9-5-2-6-10-21/h1-14H,15-19H2
InChIKeyAIJMERXXHXJUGF-UHFFFAOYSA-N
XLogP5.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate?
The IUPAC name of bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate (CID 140978786) is bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate?
The canonical SMILES for bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate is O=P(COS(=O)(=O)c1ccc(Cl)cc1)(OCCc1ccccc1)OCCc1ccccc1.
What is the InChIKey of bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate?
The InChIKey is AIJMERXXHXJUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClO6PS/c24-22-11-13-23(14-12-22)32(26,27)30-19-31(25,28-17-15-20-7-3-1-4-8-20)29-18-16-21-9-5-2-6-10-21/h1-14H,15-19H2.
What are the key properties of bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate?
bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate has a molecular weight of 494.93 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylethoxy)phosphorylmethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 140978786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).