sodium 4,7-di(tridecyl)naphthalene-1-sulfonate

C36H59NaO3S — CID 101324402

IUPACsodium 4,7-di(tridecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C36H60O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-29-34-33(28-30-36(35(34)31-32)40(37,38)39)26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-31H,3-26H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyPTMACOXLSZPJIE-UHFFFAOYSA-M
MW594.92 g/mol
LogP8.45
Rot. Bonds25

About sodium 4,7-di(tridecyl)naphthalene-1-sulfonate

sodium 4,7-di(tridecyl)naphthalene-1-sulfonate (PubChem CID 101324402) has the molecular formula C36H59NaO3S and a molecular weight of 594.92 g/mol. Its IUPAC name is sodium 4,7-di(tridecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4,7-di(tridecyl)naphthalene-1-sulfonate
PubChem CID101324402
Molecular FormulaC36H59NaO3S
Molecular Weight594.92 g/mol
Exact Mass594.41
IUPAC Namesodium 4,7-di(tridecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C36H60O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-29-34-33(28-30-36(35(34)31-32)40(37,38)39)26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-31H,3-26H2,1-2H3,(H,37,38,39);/q;+1/p-1
InChIKeyPTMACOXLSZPJIE-UHFFFAOYSA-M
XLogP8.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 58.45
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'}

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Related Compounds

sodium 4,7-didodecylnaphthalene-1-sulfonate
CID 101324381
barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319202
barium(2+);bis(4,6-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319200
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
calcium bis(4,7-dipropylnaphthalene-1-sulfonate)
CID 101324485
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
calcium bis(5,7-dioctylnaphthalene-1-sulfonate)
CID 101324591
potassium 5,7-di(nonyl)naphthalene-1-sulfonate
CID 101322624
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187

Frequently Asked Questions

What is the IUPAC name of sodium 4,7-di(tridecyl)naphthalene-1-sulfonate?
The IUPAC name of sodium 4,7-di(tridecyl)naphthalene-1-sulfonate (CID 101324402) is sodium 4,7-di(tridecyl)naphthalene-1-sulfonate.
What is the SMILES notation for sodium 4,7-di(tridecyl)naphthalene-1-sulfonate?
The canonical SMILES for sodium 4,7-di(tridecyl)naphthalene-1-sulfonate is CCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.[Na+].
What is the InChIKey of sodium 4,7-di(tridecyl)naphthalene-1-sulfonate?
The InChIKey is PTMACOXLSZPJIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H60O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-29-34-33(28-30-36(35(34)31-32)40(37,38)39)26-24-22-20-18-16-14-12-10-8-6-4-2;/h27-31H,3-26H2,1-2H3,(H,37,38,39);/q;+1/p-1.
What are the key properties of sodium 4,7-di(tridecyl)naphthalene-1-sulfonate?
sodium 4,7-di(tridecyl)naphthalene-1-sulfonate has a molecular weight of 594.92 g/mol, XLogP of 8.45, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,7-di(tridecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 101324402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).