4-methylpenta-2,4-diene-2-sulfonic acid

C6H10O3S — CID 54376530

IUPAC4-methylpenta-2,4-diene-2-sulfonic acid
SMILESC=C(C)C=C(C)S(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-5(2)4-6(3)10(7,8)9/h4H,1H2,2-3H3,(H,7,8,9)
InChIKeyUWWUJXQEENTQDC-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.35
Rot. Bonds2

About 4-methylpenta-2,4-diene-2-sulfonic acid

4-methylpenta-2,4-diene-2-sulfonic acid (PubChem CID 54376530) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 4-methylpenta-2,4-diene-2-sulfonic acid.

Molecular Properties

Compound Name4-methylpenta-2,4-diene-2-sulfonic acid
PubChem CID54376530
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name4-methylpenta-2,4-diene-2-sulfonic acid
SMILESC=C(C)C=C(C)S(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-5(2)4-6(3)10(7,8)9/h4H,1H2,2-3H3,(H,7,8,9)
InChIKeyUWWUJXQEENTQDC-UHFFFAOYSA-N
XLogP1.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-methylpenta-2,4-diene-2-sulfonic acid?
The IUPAC name of 4-methylpenta-2,4-diene-2-sulfonic acid (CID 54376530) is 4-methylpenta-2,4-diene-2-sulfonic acid.
What is the SMILES notation for 4-methylpenta-2,4-diene-2-sulfonic acid?
The canonical SMILES for 4-methylpenta-2,4-diene-2-sulfonic acid is C=C(C)C=C(C)S(=O)(=O)O.
What is the InChIKey of 4-methylpenta-2,4-diene-2-sulfonic acid?
The InChIKey is UWWUJXQEENTQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5(2)4-6(3)10(7,8)9/h4H,1H2,2-3H3,(H,7,8,9).
What are the key properties of 4-methylpenta-2,4-diene-2-sulfonic acid?
4-methylpenta-2,4-diene-2-sulfonic acid has a molecular weight of 162.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpenta-2,4-diene-2-sulfonic acid is sourced from PubChem (CID 54376530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).