3-methylbuta-1,3-diene-2-sulfonic acid

C5H8O3S — CID 18761982

IUPAC3-methylbuta-1,3-diene-2-sulfonic acid
SMILESC=C(C)C(=C)S(=O)(=O)O
InChIInChI=1S/C5H8O3S/c1-4(2)5(3)9(6,7)8/h1,3H2,2H3,(H,6,7,8)
InChIKeyNDCLUMYMBZCJRX-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.96
Rot. Bonds2

About 3-methylbuta-1,3-diene-2-sulfonic acid

3-methylbuta-1,3-diene-2-sulfonic acid (PubChem CID 18761982) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is 3-methylbuta-1,3-diene-2-sulfonic acid.

Molecular Properties

Compound Name3-methylbuta-1,3-diene-2-sulfonic acid
PubChem CID18761982
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name3-methylbuta-1,3-diene-2-sulfonic acid
SMILESC=C(C)C(=C)S(=O)(=O)O
InChIInChI=1S/C5H8O3S/c1-4(2)5(3)9(6,7)8/h1,3H2,2H3,(H,6,7,8)
InChIKeyNDCLUMYMBZCJRX-UHFFFAOYSA-N
XLogP0.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.96
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 3-methylbuta-1,3-diene-2-sulfonic acid?
The IUPAC name of 3-methylbuta-1,3-diene-2-sulfonic acid (CID 18761982) is 3-methylbuta-1,3-diene-2-sulfonic acid.
What is the SMILES notation for 3-methylbuta-1,3-diene-2-sulfonic acid?
The canonical SMILES for 3-methylbuta-1,3-diene-2-sulfonic acid is C=C(C)C(=C)S(=O)(=O)O.
What is the InChIKey of 3-methylbuta-1,3-diene-2-sulfonic acid?
The InChIKey is NDCLUMYMBZCJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-4(2)5(3)9(6,7)8/h1,3H2,2H3,(H,6,7,8).
What are the key properties of 3-methylbuta-1,3-diene-2-sulfonic acid?
3-methylbuta-1,3-diene-2-sulfonic acid has a molecular weight of 148.18 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-diene-2-sulfonic acid is sourced from PubChem (CID 18761982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).