4,6-di(tridecyl)naphthalene-2-sulfonic acid

C36H60O3S — CID 101319657

IUPAC4,6-di(tridecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)cc(CCCCCCCCCCCCC)c2c1
InChIInChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-28-34-31-35(40(37,38)39)30-33(36(34)29-32)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-31H,3-26H2,1-2H3,(H,37,38,39)
InChIKeyQRJVVYDDESXXIE-UHFFFAOYSA-N
MW572.94 g/mol
LogP11.79
Rot. Bonds25

About 4,6-di(tridecyl)naphthalene-2-sulfonic acid

4,6-di(tridecyl)naphthalene-2-sulfonic acid (PubChem CID 101319657) has the molecular formula C36H60O3S and a molecular weight of 572.94 g/mol. Its IUPAC name is 4,6-di(tridecyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4,6-di(tridecyl)naphthalene-2-sulfonic acid
PubChem CID101319657
Molecular FormulaC36H60O3S
Molecular Weight572.94 g/mol
Exact Mass572.43
IUPAC Name4,6-di(tridecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)cc(CCCCCCCCCCCCC)c2c1
InChIInChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-28-34-31-35(40(37,38)39)30-33(36(34)29-32)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-31H,3-26H2,1-2H3,(H,37,38,39)
InChIKeyQRJVVYDDESXXIE-UHFFFAOYSA-N
XLogP11.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.94
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4,7-dipentylnaphthalene-2-sulfonic acid
CID 101323953
sodium 4,6-dihexylnaphthalene-2-sulfonate
CID 101325027
barium(2+);bis(4,6-dioctadecylnaphthalene-2-sulfonate)
CID 101319866
calcium bis(4,6-dipentylnaphthalene-2-sulfonate)
CID 101325300
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
6,8-dipentylnaphthalene-2-sulfonic acid
CID 101323965
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
sodium;2,6-didodecylnaphthalene-1-sulfonic acid;hydride
CID 173287771
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747

Frequently Asked Questions

What is the IUPAC name of 4,6-di(tridecyl)naphthalene-2-sulfonic acid?
The IUPAC name of 4,6-di(tridecyl)naphthalene-2-sulfonic acid (CID 101319657) is 4,6-di(tridecyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 4,6-di(tridecyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 4,6-di(tridecyl)naphthalene-2-sulfonic acid is CCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)cc(CCCCCCCCCCCCC)c2c1.
What is the InChIKey of 4,6-di(tridecyl)naphthalene-2-sulfonic acid?
The InChIKey is QRJVVYDDESXXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-28-34-31-35(40(37,38)39)30-33(36(34)29-32)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-31H,3-26H2,1-2H3,(H,37,38,39).
What are the key properties of 4,6-di(tridecyl)naphthalene-2-sulfonic acid?
4,6-di(tridecyl)naphthalene-2-sulfonic acid has a molecular weight of 572.94 g/mol, XLogP of 11.79, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(tridecyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 101319657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).