lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate

C12H15ClLiO3PS — CID 155804005

IUPAClithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1P(Cl)C1CCCCC1.[Li+]
InChIInChI=1S/C12H16ClO3PS.Li/c13-17(10-6-2-1-3-7-10)11-8-4-5-9-12(11)18(14,15)16;/h4-5,8-10H,1-3,6-7H2,(H,14,15,16);/q;+1/p-1
InChIKeyHXKNMZNJVCEQQG-UHFFFAOYSA-M
MW312.68 g/mol
LogP0.19
Rot. Bonds3

About lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate

lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate (PubChem CID 155804005) has the molecular formula C12H15ClLiO3PS and a molecular weight of 312.68 g/mol. Its IUPAC name is lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate.

Molecular Properties

Compound Namelithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate
PubChem CID155804005
Molecular FormulaC12H15ClLiO3PS
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Namelithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1P(Cl)C1CCCCC1.[Li+]
InChIInChI=1S/C12H16ClO3PS.Li/c13-17(10-6-2-1-3-7-10)11-8-4-5-9-12(11)18(14,15)16;/h4-5,8-10H,1-3,6-7H2,(H,14,15,16);/q;+1/p-1
InChIKeyHXKNMZNJVCEQQG-UHFFFAOYSA-M
XLogP0.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate 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 lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate?
The IUPAC name of lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate (CID 155804005) is lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate.
What is the SMILES notation for lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate?
The canonical SMILES for lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate is O=S(=O)([O-])c1ccccc1P(Cl)C1CCCCC1.[Li+].
What is the InChIKey of lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate?
The InChIKey is HXKNMZNJVCEQQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16ClO3PS.Li/c13-17(10-6-2-1-3-7-10)11-8-4-5-9-12(11)18(14,15)16;/h4-5,8-10H,1-3,6-7H2,(H,14,15,16);/q;+1/p-1.
What are the key properties of lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate?
lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate has a molecular weight of 312.68 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[chloro(cyclohexyl)phosphanyl]benzenesulfonate is sourced from PubChem (CID 155804005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).