sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate

C20H33NaO4S — CID 101315272

IUPACsodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate
SMILESCCCCCc1ccc(OC(CC)CS(=O)(=O)[O-])c(CCCCC)c1.[Na+]
InChIInChI=1S/C20H34O4S.Na/c1-4-7-9-11-17-13-14-20(18(15-17)12-10-8-5-2)24-19(6-3)16-25(21,22)23;/h13-15,19H,4-12,16H2,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyMGUOCRDLRZTJCA-UHFFFAOYSA-M
MW392.54 g/mol
LogP1.86
Rot. Bonds13

About sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate

sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate (PubChem CID 101315272) has the molecular formula C20H33NaO4S and a molecular weight of 392.54 g/mol. Its IUPAC name is sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate
PubChem CID101315272
Molecular FormulaC20H33NaO4S
Molecular Weight392.54 g/mol
Exact Mass392.20
IUPAC Namesodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate
SMILESCCCCCc1ccc(OC(CC)CS(=O)(=O)[O-])c(CCCCC)c1.[Na+]
InChIInChI=1S/C20H34O4S.Na/c1-4-7-9-11-17-13-14-20(18(15-17)12-10-8-5-2)24-19(6-3)16-25(21,22)23;/h13-15,19H,4-12,16H2,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyMGUOCRDLRZTJCA-UHFFFAOYSA-M
XLogP1.86
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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'}

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Related Compounds

sodium 2-(2,5-dipentylphenoxy)butane-1-sulfonate
CID 101315274
sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
CID 101315430
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
CID 101315441
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate?
The IUPAC name of sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate (CID 101315272) is sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate.
What is the SMILES notation for sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate?
The canonical SMILES for sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate is CCCCCc1ccc(OC(CC)CS(=O)(=O)[O-])c(CCCCC)c1.[Na+].
What is the InChIKey of sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate?
The InChIKey is MGUOCRDLRZTJCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O4S.Na/c1-4-7-9-11-17-13-14-20(18(15-17)12-10-8-5-2)24-19(6-3)16-25(21,22)23;/h13-15,19H,4-12,16H2,1-3H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate?
sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate has a molecular weight of 392.54 g/mol, XLogP of 1.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate is sourced from PubChem (CID 101315272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).