(1E)-3-methylbuta-1,3-diene-1-sulfonic acid

C5H8O3S — CID 18761980

IUPAC(1E)-3-methylbuta-1,3-diene-1-sulfonic acid
SMILESC=C(C)/C=C/S(=O)(=O)O
InChIInChI=1S/C5H8O3S/c1-5(2)3-4-9(6,7)8/h3-4H,1H2,2H3,(H,6,7,8)/b4-3+
InChIKeyZOXJXTNNJJFMBX-ONEGZZNKSA-N
MW148.18 g/mol
LogP0.96
Rot. Bonds2

About (1E)-3-methylbuta-1,3-diene-1-sulfonic acid

(1E)-3-methylbuta-1,3-diene-1-sulfonic acid (PubChem CID 18761980) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is (1E)-3-methylbuta-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(1E)-3-methylbuta-1,3-diene-1-sulfonic acid
PubChem CID18761980
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name(1E)-3-methylbuta-1,3-diene-1-sulfonic acid
SMILESC=C(C)/C=C/S(=O)(=O)O
InChIInChI=1S/C5H8O3S/c1-5(2)3-4-9(6,7)8/h3-4H,1H2,2H3,(H,6,7,8)/b4-3+
InChIKeyZOXJXTNNJJFMBX-ONEGZZNKSA-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 (1E)-3-methylbuta-1,3-diene-1-sulfonic acid?
The IUPAC name of (1E)-3-methylbuta-1,3-diene-1-sulfonic acid (CID 18761980) is (1E)-3-methylbuta-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (1E)-3-methylbuta-1,3-diene-1-sulfonic acid?
The canonical SMILES for (1E)-3-methylbuta-1,3-diene-1-sulfonic acid is C=C(C)/C=C/S(=O)(=O)O.
What is the InChIKey of (1E)-3-methylbuta-1,3-diene-1-sulfonic acid?
The InChIKey is ZOXJXTNNJJFMBX-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H8O3S/c1-5(2)3-4-9(6,7)8/h3-4H,1H2,2H3,(H,6,7,8)/b4-3+.
What are the key properties of (1E)-3-methylbuta-1,3-diene-1-sulfonic acid?
(1E)-3-methylbuta-1,3-diene-1-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 (1E)-3-methylbuta-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 18761980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).