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

C5H8O6S2 — CID 54338125

IUPAC2-methylbuta-1,3-diene-1,3-disulfonic acid
SMILESC=C(C(C)=CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H8O6S2/c1-4(3-12(6,7)8)5(2)13(9,10)11/h3H,2H2,1H3,(H,6,7,8)(H,9,10,11)
InChIKeyTWZJOUZZVPJSDH-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.18
Rot. Bonds3

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

2-methylbuta-1,3-diene-1,3-disulfonic acid (PubChem CID 54338125) has the molecular formula C5H8O6S2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene-1,3-disulfonic acid.

Molecular Properties

Compound Name2-methylbuta-1,3-diene-1,3-disulfonic acid
PubChem CID54338125
Molecular FormulaC5H8O6S2
Molecular Weight228.25 g/mol
Exact Mass227.98
IUPAC Name2-methylbuta-1,3-diene-1,3-disulfonic acid
SMILESC=C(C(C)=CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H8O6S2/c1-4(3-12(6,7)8)5(2)13(9,10)11/h3H,2H2,1H3,(H,6,7,8)(H,9,10,11)
InChIKeyTWZJOUZZVPJSDH-UHFFFAOYSA-N
XLogP0.18
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methylbuta-1,3-diene-1,3-disulfonic acid?
The IUPAC name of 2-methylbuta-1,3-diene-1,3-disulfonic acid (CID 54338125) is 2-methylbuta-1,3-diene-1,3-disulfonic acid.
What is the SMILES notation for 2-methylbuta-1,3-diene-1,3-disulfonic acid?
The canonical SMILES for 2-methylbuta-1,3-diene-1,3-disulfonic acid is C=C(C(C)=CS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-methylbuta-1,3-diene-1,3-disulfonic acid?
The InChIKey is TWZJOUZZVPJSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6S2/c1-4(3-12(6,7)8)5(2)13(9,10)11/h3H,2H2,1H3,(H,6,7,8)(H,9,10,11).
What are the key properties of 2-methylbuta-1,3-diene-1,3-disulfonic acid?
2-methylbuta-1,3-diene-1,3-disulfonic acid has a molecular weight of 228.25 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene-1,3-disulfonic acid is sourced from PubChem (CID 54338125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).