sodium 4-tridecylnaphthalene-1-sulfonate

C23H33NaO3S — CID 101317059

IUPACsodium 4-tridecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C23H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-18-19-23(27(24,25)26)22-17-14-13-16-21(20)22;/h13-14,16-19H,2-12,15H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyMNJGWFYWSZOPRC-UHFFFAOYSA-M
MW412.57 g/mol
LogP3.60
Rot. Bonds13

About sodium 4-tridecylnaphthalene-1-sulfonate

sodium 4-tridecylnaphthalene-1-sulfonate (PubChem CID 101317059) has the molecular formula C23H33NaO3S and a molecular weight of 412.57 g/mol. Its IUPAC name is sodium 4-tridecylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-tridecylnaphthalene-1-sulfonate
PubChem CID101317059
Molecular FormulaC23H33NaO3S
Molecular Weight412.57 g/mol
Exact Mass412.20
IUPAC Namesodium 4-tridecylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C23H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-18-19-23(27(24,25)26)22-17-14-13-16-21(20)22;/h13-14,16-19H,2-12,15H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyMNJGWFYWSZOPRC-UHFFFAOYSA-M
XLogP3.60
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.60
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 4-tridecylnaphthalene-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

potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
sodium 4-propylnaphthalene-1-sulfonate
CID 23722881
sodium 4,8-dihexylnaphthalene-1-sulfonate
CID 23677798
sodium 4,5-didecylnaphthalene-1-sulfonate
CID 101324339
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101
sodium 5,6-di(tetradecyl)naphthalene-1-sulfonate
CID 101324425
sodium 4,7-didodecylnaphthalene-1-sulfonate
CID 101324381
sodium 4,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324402
sodium 5,6-didecylnaphthalene-1-sulfonate
CID 101324343
potassium 4,5-di(tridecyl)naphthalene-1-sulfonate
CID 101322703

Frequently Asked Questions

What is the IUPAC name of sodium 4-tridecylnaphthalene-1-sulfonate?
The IUPAC name of sodium 4-tridecylnaphthalene-1-sulfonate (CID 101317059) is sodium 4-tridecylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 4-tridecylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 4-tridecylnaphthalene-1-sulfonate is CCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].
What is the InChIKey of sodium 4-tridecylnaphthalene-1-sulfonate?
The InChIKey is MNJGWFYWSZOPRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H34O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-18-19-23(27(24,25)26)22-17-14-13-16-21(20)22;/h13-14,16-19H,2-12,15H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 4-tridecylnaphthalene-1-sulfonate?
sodium 4-tridecylnaphthalene-1-sulfonate has a molecular weight of 412.57 g/mol, XLogP of 3.60, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-tridecylnaphthalene-1-sulfonate is sourced from PubChem (CID 101317059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).