[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate

C36H63O3PS — CID 139620697

IUPAC[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1cc2ccccc2c(S(=O)(=O)OP(CC)(CCCC)(CCCC)CCCC)c1CCCCCC
InChIInChI=1S/C36H63O3PS/c1-7-13-18-20-24-32-31-33-25-22-23-27-35(33)36(34(32)26-21-19-14-8-2)41(37,38)39-40(12-6,28-15-9-3,29-16-10-4)30-17-11-5/h22-23,25,27,31H,7-21,24,26,28-30H2,1-6H3
InChIKeyNXNKSUFLNQWZRM-UHFFFAOYSA-N
MW606.94 g/mol
LogP11.68
Rot. Bonds23

About [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate

[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate (PubChem CID 139620697) has the molecular formula C36H63O3PS and a molecular weight of 606.94 g/mol. Its IUPAC name is [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate.

Molecular Properties

Compound Name[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate
PubChem CID139620697
Molecular FormulaC36H63O3PS
Molecular Weight606.94 g/mol
Exact Mass606.42
IUPAC Name[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate
SMILESCCCCCCc1cc2ccccc2c(S(=O)(=O)OP(CC)(CCCC)(CCCC)CCCC)c1CCCCCC
InChIInChI=1S/C36H63O3PS/c1-7-13-18-20-24-32-31-33-25-22-23-27-35(33)36(34(32)26-21-19-14-8-2)41(37,38)39-40(12-6,28-15-9-3,29-16-10-4)30-17-11-5/h22-23,25,27,31H,7-21,24,26,28-30H2,1-6H3
InChIKeyNXNKSUFLNQWZRM-UHFFFAOYSA-N
XLogP11.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 139620737
(tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate
CID 139620724
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698
(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate
CID 139620794
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295

Frequently Asked Questions

What is the IUPAC name of [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate?
The IUPAC name of [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate (CID 139620697) is [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate.
What is the SMILES notation for [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate?
The canonical SMILES for [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate is CCCCCCc1cc2ccccc2c(S(=O)(=O)OP(CC)(CCCC)(CCCC)CCCC)c1CCCCCC.
What is the InChIKey of [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate?
The InChIKey is NXNKSUFLNQWZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63O3PS/c1-7-13-18-20-24-32-31-33-25-22-23-27-35(33)36(34(32)26-21-19-14-8-2)41(37,38)39-40(12-6,28-15-9-3,29-16-10-4)30-17-11-5/h22-23,25,27,31H,7-21,24,26,28-30H2,1-6H3.
What are the key properties of [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate?
[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate has a molecular weight of 606.94 g/mol, XLogP of 11.68, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate is sourced from PubChem (CID 139620697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).