bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate

C27H32ClO8PS — CID 140978795

IUPACbis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate
SMILESO=P(COS(=O)(=O)c1ccc(Cl)cc1)(OCCCOCc1ccccc1)OCCCOCc1ccccc1
InChIInChI=1S/C27H32ClO8PS/c28-26-13-15-27(16-14-26)38(30,31)36-23-37(29,34-19-7-17-32-21-24-9-3-1-4-10-24)35-20-8-18-33-22-25-11-5-2-6-12-25/h1-6,9-16H,7-8,17-23H2
InChIKeyYENILLFLKHLLCP-UHFFFAOYSA-N
MW583.04 g/mol
LogP6.44
Rot. Bonds18

About bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate

bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate (PubChem CID 140978795) has the molecular formula C27H32ClO8PS and a molecular weight of 583.04 g/mol. Its IUPAC name is bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Namebis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate
PubChem CID140978795
Molecular FormulaC27H32ClO8PS
Molecular Weight583.04 g/mol
Exact Mass582.12
IUPAC Namebis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate
SMILESO=P(COS(=O)(=O)c1ccc(Cl)cc1)(OCCCOCc1ccccc1)OCCCOCc1ccccc1
InChIInChI=1S/C27H32ClO8PS/c28-26-13-15-27(16-14-26)38(30,31)36-23-37(29,34-19-7-17-32-21-24-9-3-1-4-10-24)35-20-8-18-33-22-25-11-5-2-6-12-25/h1-6,9-16H,7-8,17-23H2
InChIKeyYENILLFLKHLLCP-UHFFFAOYSA-N
XLogP6.44
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(3-phenylmethoxypropoxy)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(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate?
The IUPAC name of bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate (CID 140978795) is bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate?
The canonical SMILES for bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate is O=P(COS(=O)(=O)c1ccc(Cl)cc1)(OCCCOCc1ccccc1)OCCCOCc1ccccc1.
What is the InChIKey of bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate?
The InChIKey is YENILLFLKHLLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClO8PS/c28-26-13-15-27(16-14-26)38(30,31)36-23-37(29,34-19-7-17-32-21-24-9-3-1-4-10-24)35-20-8-18-33-22-25-11-5-2-6-12-25/h1-6,9-16H,7-8,17-23H2.
What are the key properties of bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate?
bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate has a molecular weight of 583.04 g/mol, XLogP of 6.44, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-phenylmethoxypropoxy)phosphorylmethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 140978795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).