1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid

C18H32O3S — CID 139979030

IUPAC1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCC1=CCC(CCCCCC)(S(=O)(=O)O)C=C1
InChIInChI=1S/C18H32O3S/c1-3-5-7-9-11-17-12-15-18(16-13-17,22(19,20)21)14-10-8-6-4-2/h12-13,15H,3-11,14,16H2,1-2H3,(H,19,20,21)
InChIKeyILQXTIKNVQFIOL-UHFFFAOYSA-N
MW328.52 g/mol
LogP5.44
Rot. Bonds11

About 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid

1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 139979030) has the molecular formula C18H32O3S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID139979030
Molecular FormulaC18H32O3S
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Name1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCC1=CCC(CCCCCC)(S(=O)(=O)O)C=C1
InChIInChI=1S/C18H32O3S/c1-3-5-7-9-11-17-12-15-18(16-13-17,22(19,20)21)14-10-8-6-4-2/h12-13,15H,3-11,14,16H2,1-2H3,(H,19,20,21)
InChIKeyILQXTIKNVQFIOL-UHFFFAOYSA-N
XLogP5.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.44
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 1,4-dihexylcyclohexa-2,4-diene-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

1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide
CID 156694339
2,5-dibutyl-5-methylcyclohexa-1,3-diene
CID 90832569
2-heptadecylcyclopenta-1,3-diene
CID 91156945
1,4-bis(7-methyloctyl)cyclohexa-2,4-dien-1-ol
CID 163529899
2,5-dibutyl-5-ethenylcyclohexa-1,3-diene
CID 141421761
3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid
CID 146319185
5-bromo-2-butyl-5-ethynylcyclohexa-1,3-diene
CID 151931819
sulfuric acid;tridecane
CID 91872702
(4-hexylphenyl)methanesulfonic acid
CID 87108805
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527

Frequently Asked Questions

What is the IUPAC name of 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid (CID 139979030) is 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid is CCCCCCC1=CCC(CCCCCC)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is ILQXTIKNVQFIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3S/c1-3-5-7-9-11-17-12-15-18(16-13-17,22(19,20)21)14-10-8-6-4-2/h12-13,15H,3-11,14,16H2,1-2H3,(H,19,20,21).
What are the key properties of 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid?
1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 328.52 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 139979030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).