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

C6H10O3S — CID 54399662

IUPAC2,3-dimethylbuta-1,3-diene-1-sulfonic acid
SMILESC=C(C)C(C)=CS(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-5(2)6(3)4-10(7,8)9/h4H,1H2,2-3H3,(H,7,8,9)
InChIKeyVMMRSWJPRRWAPX-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.35
Rot. Bonds2

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

2,3-dimethylbuta-1,3-diene-1-sulfonic acid (PubChem CID 54399662) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2,3-dimethylbuta-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,3-dimethylbuta-1,3-diene-1-sulfonic acid
PubChem CID54399662
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2,3-dimethylbuta-1,3-diene-1-sulfonic acid
SMILESC=C(C)C(C)=CS(=O)(=O)O
InChIInChI=1S/C6H10O3S/c1-5(2)6(3)4-10(7,8)9/h4H,1H2,2-3H3,(H,7,8,9)
InChIKeyVMMRSWJPRRWAPX-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 2,3-dimethylbuta-1,3-diene-1-sulfonic acid?
The IUPAC name of 2,3-dimethylbuta-1,3-diene-1-sulfonic acid (CID 54399662) is 2,3-dimethylbuta-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 2,3-dimethylbuta-1,3-diene-1-sulfonic acid?
The canonical SMILES for 2,3-dimethylbuta-1,3-diene-1-sulfonic acid is C=C(C)C(C)=CS(=O)(=O)O.
What is the InChIKey of 2,3-dimethylbuta-1,3-diene-1-sulfonic acid?
The InChIKey is VMMRSWJPRRWAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5(2)6(3)4-10(7,8)9/h4H,1H2,2-3H3,(H,7,8,9).
What are the key properties of 2,3-dimethylbuta-1,3-diene-1-sulfonic acid?
2,3-dimethylbuta-1,3-diene-1-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 2,3-dimethylbuta-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 54399662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).