1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid

C22H40O3S — CID 175815721

IUPAC1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCC1=CC=CC(C)(S(=O)(=O)O)C1C
InChIInChI=1S/C22H40O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(3,20(21)2)26(23,24)25/h16,18-20H,4-15,17H2,1-3H3,(H,23,24,25)
InChIKeyWSDJBFZPTMPEOM-UHFFFAOYSA-N
MW384.63 g/mol
LogP6.86
Rot. Bonds14

About 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid

1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175815721) has the molecular formula C22H40O3S and a molecular weight of 384.63 g/mol. Its IUPAC name is 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID175815721
Molecular FormulaC22H40O3S
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCC1=CC=CC(C)(S(=O)(=O)O)C1C
InChIInChI=1S/C22H40O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(3,20(21)2)26(23,24)25/h16,18-20H,4-15,17H2,1-3H3,(H,23,24,25)
InChIKeyWSDJBFZPTMPEOM-UHFFFAOYSA-N
XLogP6.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 56.86
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 1,6-dimethyl-5-tetradecylcyclohexa-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

azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 172688137
N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
CID 150518304
octane;sulfoformic acid
CID 174542033
5-butylcyclopenta-1,3-diene-1-sulfonic acid
CID 176533611
sulfuric acid;tridecane
CID 91872702
1,5-dioctylcyclopenta-1,3-diene
CID 173106521
2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
CID 175131285
1-nonylnaphthalene;sulfuric acid
CID 154996092
1-nonylnaphthalene;sulfuric acid
CID 172712573
1-octadecylnaphthalene;sulfuric acid
CID 172709808
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid (CID 175815721) is 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid is CCCCCCCCCCCCCCC1=CC=CC(C)(S(=O)(=O)O)C1C.
What is the InChIKey of 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is WSDJBFZPTMPEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(3,20(21)2)26(23,24)25/h16,18-20H,4-15,17H2,1-3H3,(H,23,24,25).
What are the key properties of 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid?
1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 384.63 g/mol, XLogP of 6.86, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175815721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).