3,3-dimethylpenta-1,4-diene-2-sulfonic acid

C7H12O3S — CID 123475012

IUPAC3,3-dimethylpenta-1,4-diene-2-sulfonic acid
SMILESC=CC(C)(C)C(=C)S(=O)(=O)O
InChIInChI=1S/C7H12O3S/c1-5-7(3,4)6(2)11(8,9)10/h5H,1-2H2,3-4H3,(H,8,9,10)
InChIKeyOWLGOIPXVWVPSW-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.60
Rot. Bonds3

About 3,3-dimethylpenta-1,4-diene-2-sulfonic acid

3,3-dimethylpenta-1,4-diene-2-sulfonic acid (PubChem CID 123475012) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3,3-dimethylpenta-1,4-diene-2-sulfonic acid.

Molecular Properties

Compound Name3,3-dimethylpenta-1,4-diene-2-sulfonic acid
PubChem CID123475012
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3,3-dimethylpenta-1,4-diene-2-sulfonic acid
SMILESC=CC(C)(C)C(=C)S(=O)(=O)O
InChIInChI=1S/C7H12O3S/c1-5-7(3,4)6(2)11(8,9)10/h5H,1-2H2,3-4H3,(H,8,9,10)
InChIKeyOWLGOIPXVWVPSW-UHFFFAOYSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpenta-1,4-diene-2-sulfonic acid?
The IUPAC name of 3,3-dimethylpenta-1,4-diene-2-sulfonic acid (CID 123475012) is 3,3-dimethylpenta-1,4-diene-2-sulfonic acid.
What is the SMILES notation for 3,3-dimethylpenta-1,4-diene-2-sulfonic acid?
The canonical SMILES for 3,3-dimethylpenta-1,4-diene-2-sulfonic acid is C=CC(C)(C)C(=C)S(=O)(=O)O.
What is the InChIKey of 3,3-dimethylpenta-1,4-diene-2-sulfonic acid?
The InChIKey is OWLGOIPXVWVPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5-7(3,4)6(2)11(8,9)10/h5H,1-2H2,3-4H3,(H,8,9,10).
What are the key properties of 3,3-dimethylpenta-1,4-diene-2-sulfonic acid?
3,3-dimethylpenta-1,4-diene-2-sulfonic acid has a molecular weight of 176.24 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpenta-1,4-diene-2-sulfonic acid is sourced from PubChem (CID 123475012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).