2,3,4-tridodecylnaphthalene-1-sulfonic acid

C46H80O3S — CID 18433927

IUPAC2,3,4-tridodecylnaphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCc1c(CCCCCCCCCCCC)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCCCCC
InChIInChI=1S/C46H80O3S/c1-4-7-10-13-16-19-22-25-28-31-36-41-42(37-32-29-26-23-20-17-14-11-8-5-2)44(39-33-30-27-24-21-18-15-12-9-6-3)46(50(47,48)49)45-40-35-34-38-43(41)45/h34-35,38,40H,4-33,36-37,39H2,1-3H3,(H,47,48,49)
InChIKeyQFNZSMRXQCYEPQ-UHFFFAOYSA-N
MW713.21 g/mol
LogP15.48
Rot. Bonds34

About 2,3,4-tridodecylnaphthalene-1-sulfonic acid

2,3,4-tridodecylnaphthalene-1-sulfonic acid (PubChem CID 18433927) has the molecular formula C46H80O3S and a molecular weight of 713.21 g/mol. Its IUPAC name is 2,3,4-tridodecylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2,3,4-tridodecylnaphthalene-1-sulfonic acid
PubChem CID18433927
Molecular FormulaC46H80O3S
Molecular Weight713.21 g/mol
Exact Mass712.58
IUPAC Name2,3,4-tridodecylnaphthalene-1-sulfonic acid
SMILESCCCCCCCCCCCCc1c(CCCCCCCCCCCC)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCCCCC
InChIInChI=1S/C46H80O3S/c1-4-7-10-13-16-19-22-25-28-31-36-41-42(37-32-29-26-23-20-17-14-11-8-5-2)44(39-33-30-27-24-21-18-15-12-9-6-3)46(50(47,48)49)45-40-35-34-38-43(41)45/h34-35,38,40H,4-33,36-37,39H2,1-3H3,(H,47,48,49)
InChIKeyQFNZSMRXQCYEPQ-UHFFFAOYSA-N
XLogP15.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.21
LogP ≤ 515.48
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 2,3,4-tridodecylnaphthalene-1-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

2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
CID 20574290
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
CID 88513598
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
CID 141384141
3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
CID 88699384
4-amino-3-decylnaphthalene-1,2-disulfonic acid
CID 163283825
sodium;formaldehyde;2,3,4-tris-decylnaphthalene-1-sulfonate
CID 122612210
sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate
CID 122613029
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tridodecylnaphthalene-1-sulfonic acid?
The IUPAC name of 2,3,4-tridodecylnaphthalene-1-sulfonic acid (CID 18433927) is 2,3,4-tridodecylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2,3,4-tridodecylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2,3,4-tridodecylnaphthalene-1-sulfonic acid is CCCCCCCCCCCCc1c(CCCCCCCCCCCC)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCCCCC.
What is the InChIKey of 2,3,4-tridodecylnaphthalene-1-sulfonic acid?
The InChIKey is QFNZSMRXQCYEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80O3S/c1-4-7-10-13-16-19-22-25-28-31-36-41-42(37-32-29-26-23-20-17-14-11-8-5-2)44(39-33-30-27-24-21-18-15-12-9-6-3)46(50(47,48)49)45-40-35-34-38-43(41)45/h34-35,38,40H,4-33,36-37,39H2,1-3H3,(H,47,48,49).
What are the key properties of 2,3,4-tridodecylnaphthalene-1-sulfonic acid?
2,3,4-tridodecylnaphthalene-1-sulfonic acid has a molecular weight of 713.21 g/mol, XLogP of 15.48, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tridodecylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 18433927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).