12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid

C34H62O3S — CID 20541438

IUPAC12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
SMILESCCCCCCCCc1cccc(CCCCCCCCCCCCS(=O)(=O)O)c1CCCCCCCC
InChIInChI=1S/C34H62O3S/c1-3-5-7-9-17-21-26-32-28-25-29-33(34(32)30-23-19-10-8-6-4-2)27-22-18-15-13-11-12-14-16-20-24-31-38(35,36)37/h25,28-29H,3-24,26-27,30-31H2,1-2H3,(H,35,36,37)
InChIKeyJUYMLLWSLUCTLJ-UHFFFAOYSA-N
MW550.93 g/mol
LogP10.82
Rot. Bonds27

About 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid

12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid (PubChem CID 20541438) has the molecular formula C34H62O3S and a molecular weight of 550.93 g/mol. Its IUPAC name is 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid.

Molecular Properties

Compound Name12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
PubChem CID20541438
Molecular FormulaC34H62O3S
Molecular Weight550.93 g/mol
Exact Mass550.44
IUPAC Name12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
SMILESCCCCCCCCc1cccc(CCCCCCCCCCCCS(=O)(=O)O)c1CCCCCCCC
InChIInChI=1S/C34H62O3S/c1-3-5-7-9-17-21-26-32-28-25-29-33(34(32)30-23-19-10-8-6-4-2)27-22-18-15-13-11-12-14-16-20-24-31-38(35,36)37/h25,28-29H,3-24,26-27,30-31H2,1-2H3,(H,35,36,37)
InChIKeyJUYMLLWSLUCTLJ-UHFFFAOYSA-N
XLogP10.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 510.82
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 12-(2,3-dioctylphenyl)dodecane-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

sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661

Frequently Asked Questions

What is the IUPAC name of 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid?
The IUPAC name of 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid (CID 20541438) is 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid.
What is the SMILES notation for 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid?
The canonical SMILES for 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid is CCCCCCCCc1cccc(CCCCCCCCCCCCS(=O)(=O)O)c1CCCCCCCC.
What is the InChIKey of 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid?
The InChIKey is JUYMLLWSLUCTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O3S/c1-3-5-7-9-17-21-26-32-28-25-29-33(34(32)30-23-19-10-8-6-4-2)27-22-18-15-13-11-12-14-16-20-24-31-38(35,36)37/h25,28-29H,3-24,26-27,30-31H2,1-2H3,(H,35,36,37).
What are the key properties of 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid?
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid has a molecular weight of 550.93 g/mol, XLogP of 10.82, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid is sourced from PubChem (CID 20541438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).