3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid

C18H32O3S — CID 159062808

IUPAC3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid
SMILESCCCCCCCCCCCC1(C)C=[14C](S(=O)(=O)O)C=CC1
InChIInChI=1S/C18H32O3S/c1-3-4-5-6-7-8-9-10-11-14-18(2)15-12-13-17(16-18)22(19,20)21/h12-13,16H,3-11,14-15H2,1-2H3,(H,19,20,21)/i17+2
InChIKeyCRCLINNZAMXFLV-GZXVCZRGSA-N
MW330.51 g/mol
LogP5.65
Rot. Bonds11

About 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid

3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 159062808) has the molecular formula C18H32O3S and a molecular weight of 330.51 g/mol. Its IUPAC name is 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid
PubChem CID159062808
Molecular FormulaC18H32O3S
Molecular Weight330.51 g/mol
Exact Mass330.21
IUPAC Name3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid
SMILESCCCCCCCCCCCC1(C)C=[14C](S(=O)(=O)O)C=CC1
InChIInChI=1S/C18H32O3S/c1-3-4-5-6-7-8-9-10-11-14-18(2)15-12-13-17(16-18)22(19,20)21/h12-13,16H,3-11,14-15H2,1-2H3,(H,19,20,21)/i17+2
InChIKeyCRCLINNZAMXFLV-GZXVCZRGSA-N
XLogP5.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.65
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-methyl-3-undecyl(114C)cyclohexa-1,5-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

sulfuric acid;tridecane
CID 91872702
3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid
CID 146319185
sodium;sulfuric acid;tetradecane
CID 170922474
1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid
CID 139979030
heptane;propan-2-ol;sulfuric acid
CID 87329461
sodium;hydride;sulfuric acid;undecane
CID 172996516
copper;dodecane-1-sulfonic acid
CID 87837218
magnesium;disodium;dodecane;hydride;sulfuric acid
CID 175302264
butane;ethane;methanesulfonic acid;octane
CID 144526252
5-decyl-5-methyl-2-pentylcyclohexa-1,3-dien-1-ol
CID 68923292
1-hydroxy-3-octyl-2,5-dioxopyrrolidine-3-sulfonic acid
CID 175962372
(4-hexylphenyl)methanesulfonic acid
CID 87108805

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid (CID 159062808) is 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid is CCCCCCCCCCCC1(C)C=[14C](S(=O)(=O)O)C=CC1.
What is the InChIKey of 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is CRCLINNZAMXFLV-GZXVCZRGSA-N. The full InChI is InChI=1S/C18H32O3S/c1-3-4-5-6-7-8-9-10-11-14-18(2)15-12-13-17(16-18)22(19,20)21/h12-13,16H,3-11,14-15H2,1-2H3,(H,19,20,21)/i17+2.
What are the key properties of 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid?
3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 330.51 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 159062808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).