sodium 1,7-dioctylnaphthalene-2-sulfonate

C26H39NaO3S — CID 101325061

IUPACsodium 1,7-dioctylnaphthalene-2-sulfonate
SMILESCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCC)c2c1.[Na+]
InChIInChI=1S/C26H40O3S.Na/c1-3-5-7-9-11-13-15-22-17-18-23-19-20-26(30(27,28)29)24(25(23)21-22)16-14-12-10-8-6-4-2;/h17-21H,3-16H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyBQZAGABGHWZCCV-UHFFFAOYSA-M
MW454.65 g/mol
LogP4.55
Rot. Bonds15

About sodium 1,7-dioctylnaphthalene-2-sulfonate

sodium 1,7-dioctylnaphthalene-2-sulfonate (PubChem CID 101325061) has the molecular formula C26H39NaO3S and a molecular weight of 454.65 g/mol. Its IUPAC name is sodium 1,7-dioctylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 1,7-dioctylnaphthalene-2-sulfonate
PubChem CID101325061
Molecular FormulaC26H39NaO3S
Molecular Weight454.65 g/mol
Exact Mass454.25
IUPAC Namesodium 1,7-dioctylnaphthalene-2-sulfonate
SMILESCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCC)c2c1.[Na+]
InChIInChI=1S/C26H40O3S.Na/c1-3-5-7-9-11-13-15-22-17-18-23-19-20-26(30(27,28)29)24(25(23)21-22)16-14-12-10-8-6-4-2;/h17-21H,3-16H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyBQZAGABGHWZCCV-UHFFFAOYSA-M
XLogP4.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.65
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 1,7-dioctylnaphthalene-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 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
CID 101319474
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113

Frequently Asked Questions

What is the IUPAC name of sodium 1,7-dioctylnaphthalene-2-sulfonate?
The IUPAC name of sodium 1,7-dioctylnaphthalene-2-sulfonate (CID 101325061) is sodium 1,7-dioctylnaphthalene-2-sulfonate.
What is the SMILES notation for sodium 1,7-dioctylnaphthalene-2-sulfonate?
The canonical SMILES for sodium 1,7-dioctylnaphthalene-2-sulfonate is CCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCC)c2c1.[Na+].
What is the InChIKey of sodium 1,7-dioctylnaphthalene-2-sulfonate?
The InChIKey is BQZAGABGHWZCCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H40O3S.Na/c1-3-5-7-9-11-13-15-22-17-18-23-19-20-26(30(27,28)29)24(25(23)21-22)16-14-12-10-8-6-4-2;/h17-21H,3-16H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 1,7-dioctylnaphthalene-2-sulfonate?
sodium 1,7-dioctylnaphthalene-2-sulfonate has a molecular weight of 454.65 g/mol, XLogP of 4.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,7-dioctylnaphthalene-2-sulfonate is sourced from PubChem (CID 101325061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).