6,7-di(tridecyl)naphthalene-1-sulfonic acid

C36H60O3S — CID 101319172

IUPAC6,7-di(tridecyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCc1cc2cccc(S(=O)(=O)O)c2cc1CCCCCCCCCCCCC
InChIInChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-30-34-28-25-29-36(40(37,38)39)35(34)31-33(32)27-24-22-20-18-16-14-12-10-8-6-4-2/h25,28-31H,3-24,26-27H2,1-2H3,(H,37,38,39)
InChIKeyYXAKAVQMKGHSKH-UHFFFAOYSA-N
MW572.94 g/mol
LogP11.79
Rot. Bonds25

About 6,7-di(tridecyl)naphthalene-1-sulfonic acid

6,7-di(tridecyl)naphthalene-1-sulfonic acid (PubChem CID 101319172) has the molecular formula C36H60O3S and a molecular weight of 572.94 g/mol. Its IUPAC name is 6,7-di(tridecyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6,7-di(tridecyl)naphthalene-1-sulfonic acid
PubChem CID101319172
Molecular FormulaC36H60O3S
Molecular Weight572.94 g/mol
Exact Mass572.43
IUPAC Name6,7-di(tridecyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCCc1cc2cccc(S(=O)(=O)O)c2cc1CCCCCCCCCCCCC
InChIInChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-30-34-28-25-29-36(40(37,38)39)35(34)31-33(32)27-24-22-20-18-16-14-12-10-8-6-4-2/h25,28-31H,3-24,26-27H2,1-2H3,(H,37,38,39)
InChIKeyYXAKAVQMKGHSKH-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

3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
5,8-dipentylnaphthalene-1-sulfonic acid
CID 101322538
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
2-docosylbenzenesulfonic acid
CID 14818387

Frequently Asked Questions

What is the IUPAC name of 6,7-di(tridecyl)naphthalene-1-sulfonic acid?
The IUPAC name of 6,7-di(tridecyl)naphthalene-1-sulfonic acid (CID 101319172) is 6,7-di(tridecyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 6,7-di(tridecyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 6,7-di(tridecyl)naphthalene-1-sulfonic acid is CCCCCCCCCCCCCc1cc2cccc(S(=O)(=O)O)c2cc1CCCCCCCCCCCCC.
What is the InChIKey of 6,7-di(tridecyl)naphthalene-1-sulfonic acid?
The InChIKey is YXAKAVQMKGHSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O3S/c1-3-5-7-9-11-13-15-17-19-21-23-26-32-30-34-28-25-29-36(40(37,38)39)35(34)31-33(32)27-24-22-20-18-16-14-12-10-8-6-4-2/h25,28-31H,3-24,26-27H2,1-2H3,(H,37,38,39).
What are the key properties of 6,7-di(tridecyl)naphthalene-1-sulfonic acid?
6,7-di(tridecyl)naphthalene-1-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-1-sulfonic acid is sourced from PubChem (CID 101319172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).