3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid

C18H32O3S — CID 146319185

IUPAC3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid
SMILESCCCCCCC1(CCCCCC)C=CCC(S(=O)(=O)O)=C1
InChIInChI=1S/C18H32O3S/c1-3-5-7-9-13-18(14-10-8-6-4-2)15-11-12-17(16-18)22(19,20)21/h11,15-16H,3-10,12-14H2,1-2H3,(H,19,20,21)
InChIKeyYGSGTRPZYLGLNK-UHFFFAOYSA-N
MW328.52 g/mol
LogP5.65
Rot. Bonds11

About 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid

3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid (PubChem CID 146319185) has the molecular formula C18H32O3S and a molecular weight of 328.52 g/mol. Its IUPAC name is 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid
PubChem CID146319185
Molecular FormulaC18H32O3S
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Name3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid
SMILESCCCCCCC1(CCCCCC)C=CCC(S(=O)(=O)O)=C1
InChIInChI=1S/C18H32O3S/c1-3-5-7-9-13-18(14-10-8-6-4-2)15-11-12-17(16-18)22(19,20)21/h11,15-16H,3-10,12-14H2,1-2H3,(H,19,20,21)
InChIKeyYGSGTRPZYLGLNK-UHFFFAOYSA-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 ≤ 500328.52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid
CID 139979030
sulfuric acid;tridecane
CID 91872702
1-heptylcyclohex-2-en-1-ol
CID 86052671
3-methyl-3-undecyl(114C)cyclohexa-1,5-diene-1-sulfonic acid
CID 159062808
sodium;sulfuric acid;tetradecane
CID 170922474
benzenesulfonic acid;nonane
CID 158294552
4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid
CID 88645264
sodium;hydride;sulfuric acid;undecane
CID 172996516
(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one
CID 101182051
magnesium;disodium;dodecane;hydride;sulfuric acid
CID 175302264
butane;ethane;methanesulfonic acid;octane
CID 144526252

Frequently Asked Questions

What is the IUPAC name of 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid?
The IUPAC name of 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid (CID 146319185) is 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid.
What is the SMILES notation for 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid?
The canonical SMILES for 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid is CCCCCCC1(CCCCCC)C=CCC(S(=O)(=O)O)=C1.
What is the InChIKey of 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid?
The InChIKey is YGSGTRPZYLGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3S/c1-3-5-7-9-13-18(14-10-8-6-4-2)15-11-12-17(16-18)22(19,20)21/h11,15-16H,3-10,12-14H2,1-2H3,(H,19,20,21).
What are the key properties of 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid?
3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid has a molecular weight of 328.52 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 3,3-dihexylcyclohexa-1,4-diene-1-sulfonic acid is sourced from PubChem (CID 146319185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).