sodium 1,7-di(tridecyl)naphthalene-2-sulfonate

C36H59NaO3S — CID 101325166

IUPACsodium 1,7-di(tridecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCCC)c2c1.[Na+]
InChIInChI=1S/C36H60O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-28-33-29-30-36(40(37,38)39)34(35(33)31-32)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
InChIKeyLCRMTANEZWWRFE-UHFFFAOYSA-M
MW594.92 g/mol
LogP8.45
Rot. Bonds25

About sodium 1,7-di(tridecyl)naphthalene-2-sulfonate

sodium 1,7-di(tridecyl)naphthalene-2-sulfonate (PubChem CID 101325166) has the molecular formula C36H59NaO3S and a molecular weight of 594.92 g/mol. Its IUPAC name is sodium 1,7-di(tridecyl)naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 1,7-di(tridecyl)naphthalene-2-sulfonate
PubChem CID101325166
Molecular FormulaC36H59NaO3S
Molecular Weight594.92 g/mol
Exact Mass594.41
IUPAC Namesodium 1,7-di(tridecyl)naphthalene-2-sulfonate
SMILESCCCCCCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCCC)c2c1.[Na+]
InChIInChI=1S/C36H60O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-28-33-29-30-36(40(37,38)39)34(35(33)31-32)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
InChIKeyLCRMTANEZWWRFE-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 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
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-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317

Frequently Asked Questions

What is the IUPAC name of sodium 1,7-di(tridecyl)naphthalene-2-sulfonate?
The IUPAC name of sodium 1,7-di(tridecyl)naphthalene-2-sulfonate (CID 101325166) is sodium 1,7-di(tridecyl)naphthalene-2-sulfonate.
What is the SMILES notation for sodium 1,7-di(tridecyl)naphthalene-2-sulfonate?
The canonical SMILES for sodium 1,7-di(tridecyl)naphthalene-2-sulfonate is CCCCCCCCCCCCCc1ccc2ccc(S(=O)(=O)[O-])c(CCCCCCCCCCCCC)c2c1.[Na+].
What is the InChIKey of sodium 1,7-di(tridecyl)naphthalene-2-sulfonate?
The InChIKey is LCRMTANEZWWRFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H60O3S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-28-33-29-30-36(40(37,38)39)34(35(33)31-32)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 1,7-di(tridecyl)naphthalene-2-sulfonate?
sodium 1,7-di(tridecyl)naphthalene-2-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 1,7-di(tridecyl)naphthalene-2-sulfonate is sourced from PubChem (CID 101325166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).