6,7-di(tridecyl)naphthalene-2-sulfonic acid

C36H60O3S — CID 101319669

IUPAC6,7-di(tridecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCc1cc2ccc(S(=O)(=O)O)cc2cc1CCCCCCCCCCCCC
InChIInChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-29-34-27-28-36(40(37,38)39)31-35(34)30-33(32)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-31H,3-26H2,1-2H3,(H,37,38,39)
InChIKeyCUBUCWALIFCBOM-UHFFFAOYSA-N
MW572.94 g/mol
LogP11.79
Rot. Bonds25

About 6,7-di(tridecyl)naphthalene-2-sulfonic acid

6,7-di(tridecyl)naphthalene-2-sulfonic acid (PubChem CID 101319669) has the molecular formula C36H60O3S and a molecular weight of 572.94 g/mol. Its IUPAC name is 6,7-di(tridecyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6,7-di(tridecyl)naphthalene-2-sulfonic acid
PubChem CID101319669
Molecular FormulaC36H60O3S
Molecular Weight572.94 g/mol
Exact Mass572.43
IUPAC Name6,7-di(tridecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCc1cc2ccc(S(=O)(=O)O)cc2cc1CCCCCCCCCCCCC
InChIInChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-29-34-27-28-36(40(37,38)39)31-35(34)30-33(32)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-31H,3-26H2,1-2H3,(H,37,38,39)
InChIKeyCUBUCWALIFCBOM-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

potassium 6,7-di(undecyl)naphthalene-2-sulfonate
CID 101324091
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
8-decylnaphthalene-2-sulfonic acid
CID 101315066
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696
6,8-dipentylnaphthalene-2-sulfonic acid
CID 101323965
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893

Frequently Asked Questions

What is the IUPAC name of 6,7-di(tridecyl)naphthalene-2-sulfonic acid?
The IUPAC name of 6,7-di(tridecyl)naphthalene-2-sulfonic acid (CID 101319669) is 6,7-di(tridecyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 6,7-di(tridecyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 6,7-di(tridecyl)naphthalene-2-sulfonic acid is CCCCCCCCCCCCCc1cc2ccc(S(=O)(=O)O)cc2cc1CCCCCCCCCCCCC.
What is the InChIKey of 6,7-di(tridecyl)naphthalene-2-sulfonic acid?
The InChIKey is CUBUCWALIFCBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-29-34-27-28-36(40(37,38)39)31-35(34)30-33(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 6,7-di(tridecyl)naphthalene-2-sulfonic acid?
6,7-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 6,7-di(tridecyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 101319669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).