4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid

C12H20O3S — CID 87668397

IUPAC4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid
SMILESCC1(C)C=CC=C(CCCCS(=O)(=O)O)C1
InChIInChI=1S/C12H20O3S/c1-12(2)8-5-7-11(10-12)6-3-4-9-16(13,14)15/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,13,14,15)
InChIKeyGUXNRKPNEAJCTE-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.96
Rot. Bonds5

About 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid

4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid (PubChem CID 87668397) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid
PubChem CID87668397
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid
SMILESCC1(C)C=CC=C(CCCCS(=O)(=O)O)C1
InChIInChI=1S/C12H20O3S/c1-12(2)8-5-7-11(10-12)6-3-4-9-16(13,14)15/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,13,14,15)
InChIKeyGUXNRKPNEAJCTE-UHFFFAOYSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid (CID 87668397) is 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid is CC1(C)C=CC=C(CCCCS(=O)(=O)O)C1.
What is the InChIKey of 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid?
The InChIKey is GUXNRKPNEAJCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-12(2)8-5-7-11(10-12)6-3-4-9-16(13,14)15/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,13,14,15).
What are the key properties of 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid?
4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid has a molecular weight of 244.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylcyclohexa-1,3-dien-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 87668397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).