3,8-didodecylnaphthalene-2-sulfonic acid

C34H56O3S — CID 101319611

IUPAC3,8-didodecylnaphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCc1cc2cccc(CCCCCCCCCCCC)c2cc1S(=O)(=O)O
InChIInChI=1S/C34H56O3S/c1-3-5-7-9-11-13-15-17-19-21-24-30-26-23-27-31-28-32(34(29-33(30)31)38(35,36)37)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37)
InChIKeyJHTXBQBYHXNNNW-UHFFFAOYSA-N
MW544.89 g/mol
LogP11.01
Rot. Bonds23

About 3,8-didodecylnaphthalene-2-sulfonic acid

3,8-didodecylnaphthalene-2-sulfonic acid (PubChem CID 101319611) has the molecular formula C34H56O3S and a molecular weight of 544.89 g/mol. Its IUPAC name is 3,8-didodecylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3,8-didodecylnaphthalene-2-sulfonic acid
PubChem CID101319611
Molecular FormulaC34H56O3S
Molecular Weight544.89 g/mol
Exact Mass544.40
IUPAC Name3,8-didodecylnaphthalene-2-sulfonic acid
SMILESCCCCCCCCCCCCc1cc2cccc(CCCCCCCCCCCC)c2cc1S(=O)(=O)O
InChIInChI=1S/C34H56O3S/c1-3-5-7-9-11-13-15-17-19-21-24-30-26-23-27-31-28-32(34(29-33(30)31)38(35,36)37)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37)
InChIKeyJHTXBQBYHXNNNW-UHFFFAOYSA-N
XLogP11.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 511.01
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'}

Analyze 3,8-didodecylnaphthalene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
6,7-di(tridecyl)naphthalene-1-sulfonic acid
CID 101319172
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
CID 101319444
5-hexylnaphthalene-2-sulfonic acid
CID 101315022
8-decylnaphthalene-2-sulfonic acid
CID 101315066
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-nonylnaphthalene;sulfuric acid
CID 172712573
1-octadecylnaphthalene;sulfuric acid
CID 172709808
sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
1-pentylnaphthalene;sulfuric acid
CID 172842201
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588

Frequently Asked Questions

What is the IUPAC name of 3,8-didodecylnaphthalene-2-sulfonic acid?
The IUPAC name of 3,8-didodecylnaphthalene-2-sulfonic acid (CID 101319611) is 3,8-didodecylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 3,8-didodecylnaphthalene-2-sulfonic acid?
The canonical SMILES for 3,8-didodecylnaphthalene-2-sulfonic acid is CCCCCCCCCCCCc1cc2cccc(CCCCCCCCCCCC)c2cc1S(=O)(=O)O.
What is the InChIKey of 3,8-didodecylnaphthalene-2-sulfonic acid?
The InChIKey is JHTXBQBYHXNNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O3S/c1-3-5-7-9-11-13-15-17-19-21-24-30-26-23-27-31-28-32(34(29-33(30)31)38(35,36)37)25-22-20-18-16-14-12-10-8-6-4-2/h23,26-29H,3-22,24-25H2,1-2H3,(H,35,36,37).
What are the key properties of 3,8-didodecylnaphthalene-2-sulfonic acid?
3,8-didodecylnaphthalene-2-sulfonic acid has a molecular weight of 544.89 g/mol, XLogP of 11.01, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-didodecylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101319611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).