6-tridecylnaphthalene-2-sulfonic acid

C23H34O3S — CID 101315100

IUPAC6-tridecylnaphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1
InChIInChI=1S/C23H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15-22-19-23(27(24,25)26)17-16-21(22)18-20/h14-19H,2-13H2,1H3,(H,24,25,26)
InChIKeyQKBKUDJVBJCNPN-UHFFFAOYSA-N
MW390.59 g/mol
LogP6.94
Rot. Bonds13

About 6-tridecylnaphthalene-2-sulfonic acid

6-tridecylnaphthalene-2-sulfonic acid (PubChem CID 101315100) has the molecular formula C23H34O3S and a molecular weight of 390.59 g/mol. Its IUPAC name is 6-tridecylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-tridecylnaphthalene-2-sulfonic acid
PubChem CID101315100
Molecular FormulaC23H34O3S
Molecular Weight390.59 g/mol
Exact Mass390.22
IUPAC Name6-tridecylnaphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1
InChIInChI=1S/C23H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15-22-19-23(27(24,25)26)17-16-21(22)18-20/h14-19H,2-13H2,1H3,(H,24,25,26)
InChIKeyQKBKUDJVBJCNPN-UHFFFAOYSA-N
XLogP6.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 56.94
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

6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319657
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
6,8-dipentylnaphthalene-2-sulfonic acid
CID 101323965
2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene
CID 22062539
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
potassium 7-tetradecylnaphthalene-2-sulfonate
CID 101317266

Frequently Asked Questions

What is the IUPAC name of 6-tridecylnaphthalene-2-sulfonic acid?
The IUPAC name of 6-tridecylnaphthalene-2-sulfonic acid (CID 101315100) is 6-tridecylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-tridecylnaphthalene-2-sulfonic acid?
The canonical SMILES for 6-tridecylnaphthalene-2-sulfonic acid is CCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)O)ccc2c1.
What is the InChIKey of 6-tridecylnaphthalene-2-sulfonic acid?
The InChIKey is QKBKUDJVBJCNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15-22-19-23(27(24,25)26)17-16-21(22)18-20/h14-19H,2-13H2,1H3,(H,24,25,26).
What are the key properties of 6-tridecylnaphthalene-2-sulfonic acid?
6-tridecylnaphthalene-2-sulfonic acid has a molecular weight of 390.59 g/mol, XLogP of 6.94, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tridecylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101315100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).