3,6-di(tridecyl)naphthalene-2-sulfonic acid

C36H60O3S — CID 101319649

IUPAC3,6-di(tridecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)c(CCCCCCCCCCCCC)cc2c1
InChIInChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-28-33-31-36(40(37,38)39)34(30-35(33)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)
InChIKeyOPYPEAZMHSVGRY-UHFFFAOYSA-N
MW572.94 g/mol
LogP11.79
Rot. Bonds25

About 3,6-di(tridecyl)naphthalene-2-sulfonic acid

3,6-di(tridecyl)naphthalene-2-sulfonic acid (PubChem CID 101319649) has the molecular formula C36H60O3S and a molecular weight of 572.94 g/mol. Its IUPAC name is 3,6-di(tridecyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3,6-di(tridecyl)naphthalene-2-sulfonic acid
PubChem CID101319649
Molecular FormulaC36H60O3S
Molecular Weight572.94 g/mol
Exact Mass572.43
IUPAC Name3,6-di(tridecyl)naphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)c(CCCCCCCCCCCCC)cc2c1
InChIInChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-28-33-31-36(40(37,38)39)34(30-35(33)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)
InChIKeyOPYPEAZMHSVGRY-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

3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
potassium 3,7-di(undecyl)naphthalene-2-sulfonate
CID 101324082
potassium 3,7-diheptylnaphthalene-2-sulfonate
CID 101323998
potassium 3,7-didodecylnaphthalene-2-sulfonate
CID 101324103
barium(2+);bis(3,6-di(pentadecyl)naphthalene-2-sulfonate)
CID 101319732
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
calcium bis(3,7-dibutylnaphthalene-2-sulfonate)
CID 101325276
6-decyl-2-benzothiophene-5-sulfonic acid
CID 87845511
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
4,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319657

Frequently Asked Questions

What is the IUPAC name of 3,6-di(tridecyl)naphthalene-2-sulfonic acid?
The IUPAC name of 3,6-di(tridecyl)naphthalene-2-sulfonic acid (CID 101319649) is 3,6-di(tridecyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3,6-di(tridecyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 3,6-di(tridecyl)naphthalene-2-sulfonic acid is CCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)c(CCCCCCCCCCCCC)cc2c1.
What is the InChIKey of 3,6-di(tridecyl)naphthalene-2-sulfonic acid?
The InChIKey is OPYPEAZMHSVGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-27-28-33-31-36(40(37,38)39)34(30-35(33)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 3,6-di(tridecyl)naphthalene-2-sulfonic acid?
3,6-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 3,6-di(tridecyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 101319649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).