sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate

C20H33NaO4S — CID 101315316

IUPACsodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate
SMILESCCCCCc1cc(CCCCC)cc(OC(C)C(C)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C20H34O4S.Na/c1-5-7-9-11-18-13-19(12-10-8-6-2)15-20(14-18)24-16(3)17(4)25(21,22)23;/h13-17H,5-12H2,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyZRCUBAHJDGRHQJ-UHFFFAOYSA-M
MW392.54 g/mol
LogP1.86
Rot. Bonds12

About sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate

sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate (PubChem CID 101315316) has the molecular formula C20H33NaO4S and a molecular weight of 392.54 g/mol. Its IUPAC name is sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate
PubChem CID101315316
Molecular FormulaC20H33NaO4S
Molecular Weight392.54 g/mol
Exact Mass392.20
IUPAC Namesodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate
SMILESCCCCCc1cc(CCCCC)cc(OC(C)C(C)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C20H34O4S.Na/c1-5-7-9-11-18-13-19(12-10-8-6-2)15-20(14-18)24-16(3)17(4)25(21,22)23;/h13-17H,5-12H2,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyZRCUBAHJDGRHQJ-UHFFFAOYSA-M
XLogP1.86
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 3-(3,5-dipentylphenoxy)butane-2-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

sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365
sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate
CID 101315556
sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate
CID 101315306
sodium 3,5-dihexylbenzenesulfonate
CID 20871089
sodium 1-(4-nonylphenoxy)butane-1-sulfonate
CID 23679654
1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318658
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
2-(3,5-dihexylphenoxy)propane-2-sulfonic acid
CID 101315401
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413

Frequently Asked Questions

What is the IUPAC name of sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate?
The IUPAC name of sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate (CID 101315316) is sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate.
What is the SMILES notation for sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate?
The canonical SMILES for sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate is CCCCCc1cc(CCCCC)cc(OC(C)C(C)S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate?
The InChIKey is ZRCUBAHJDGRHQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O4S.Na/c1-5-7-9-11-18-13-19(12-10-8-6-2)15-20(14-18)24-16(3)17(4)25(21,22)23;/h13-17H,5-12H2,1-4H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate?
sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate has a molecular weight of 392.54 g/mol, XLogP of 1.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate is sourced from PubChem (CID 101315316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).