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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Related Compounds

3-hydroxy-3-methylbut-1-ene-2-sulfonic acid
CID 174394408
3,3,5,5-tetramethylhepta-1,6-dien-4-one
CID 14528511
4,4-dimethylhex-5-en-3-one
CID 10986231
3,3-dimethyl-2-methylidenepent-4-enamide
CID 156755250
1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one
CID 89210308
3,3-dimethylbut-1-ene;bis(2-methylprop-1-ene)
CID 174260323
ethene;sulfuric acid
CID 88750210
N,N,2,4,4-pentamethyl-3-methylidenehex-5-en-2-amine
CID 175184954
2-methyl-3-oxopent-4-ene-2-sulfonic acid
CID 140997658
barium(2+);buta-1,3-diene-2-sulfonic acid;hydride
CID 173344049
ethenesulfonic acid;2-methylbuta-1,3-diene
CID 162209988
(2Z)-penta-2,4-diene-2-sulfonic acid
CID 18761983

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).