4-methylpent-2-ene-1-sulfonic acid

C6H12O3S — CID 88707577

IUPAC4-methylpent-2-ene-1-sulfonic acid
SMILESCC(C)C=CCS(=O)(=O)O
InChIInChI=1S/C6H12O3S/c1-6(2)4-3-5-10(7,8)9/h3-4,6H,5H2,1-2H3,(H,7,8,9)
InChIKeySAXWGVDHSGAFML-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.09
Rot. Bonds3

About 4-methylpent-2-ene-1-sulfonic acid

4-methylpent-2-ene-1-sulfonic acid (PubChem CID 88707577) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-methylpent-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-methylpent-2-ene-1-sulfonic acid
PubChem CID88707577
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name4-methylpent-2-ene-1-sulfonic acid
SMILESCC(C)C=CCS(=O)(=O)O
InChIInChI=1S/C6H12O3S/c1-6(2)4-3-5-10(7,8)9/h3-4,6H,5H2,1-2H3,(H,7,8,9)
InChIKeySAXWGVDHSGAFML-UHFFFAOYSA-N
XLogP1.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.09
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

(E)-2,6-dimethylhept-3-ene
CID 5364654
(E)-4-methylpent-2-en-1-ol
CID 5362786
4-methyl-4-silylpent-2-ene-1-sulfonic acid
CID 152752589
6-methylhept-4-en-2-one
CID 57170951
(E)-2,6-dimethylhept-3-ene;methane
CID 158228697
(E)-4-amino-4-oxobut-2-ene-1-sulfonic acid
CID 87656174
2,7-dimethyloct-5-en-3-one
CID 76678559
4-methylpent-2-ene-1-sulfinic acid
CID 57111975
(E,6S)-2,6,7-trimethyloct-3-ene
CID 161076844
sulfuric acid;tetramethylphosphanium
CID 87132357
(E)-octacos-2-ene-1-sulfonic acid
CID 90188027
(Z)-tridec-2-ene-1-sulfonic acid
CID 139805956

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-2-ene-1-sulfonic acid?
The IUPAC name of 4-methylpent-2-ene-1-sulfonic acid (CID 88707577) is 4-methylpent-2-ene-1-sulfonic acid.
What is the SMILES notation for 4-methylpent-2-ene-1-sulfonic acid?
The canonical SMILES for 4-methylpent-2-ene-1-sulfonic acid is CC(C)C=CCS(=O)(=O)O.
What is the InChIKey of 4-methylpent-2-ene-1-sulfonic acid?
The InChIKey is SAXWGVDHSGAFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-6(2)4-3-5-10(7,8)9/h3-4,6H,5H2,1-2H3,(H,7,8,9).
What are the key properties of 4-methylpent-2-ene-1-sulfonic acid?
4-methylpent-2-ene-1-sulfonic acid has a molecular weight of 164.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-2-ene-1-sulfonic acid is sourced from PubChem (CID 88707577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).