3-methylbut-3-ene-1-sulfonic acid

C5H10O3S — CID 20661494

IUPAC3-methylbut-3-ene-1-sulfonic acid
SMILESC=C(C)CCS(=O)(=O)O
InChIInChI=1S/C5H10O3S/c1-5(2)3-4-9(6,7)8/h1,3-4H2,2H3,(H,6,7,8)
InChIKeyZLHJVLNXDAOYQN-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.84
Rot. Bonds3

About 3-methylbut-3-ene-1-sulfonic acid

3-methylbut-3-ene-1-sulfonic acid (PubChem CID 20661494) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 3-methylbut-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-methylbut-3-ene-1-sulfonic acid
PubChem CID20661494
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name3-methylbut-3-ene-1-sulfonic acid
SMILESC=C(C)CCS(=O)(=O)O
InChIInChI=1S/C5H10O3S/c1-5(2)3-4-9(6,7)8/h1,3-4H2,2H3,(H,6,7,8)
InChIKeyZLHJVLNXDAOYQN-UHFFFAOYSA-N
XLogP0.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Methylprop-2-ene-1-sulfonic acid
CID 73800
Isobu-tylene sulfonic acid
CID 14981884
Isoprenesulfonic acid
CID 11008069
Pentaene-4-sulfonic acid
CID 88512370
CID 177745659
CID 177745659
3-Methylbuta-1,3-diene-2-sulfinic acid
CID 12629493
3-Methylbut-3-ene-1-sulfonyl fluoride
CID 165605844
3-Methylbut-3-ene-2-sulfonyl fluoride
CID 165745331
Sodium 2-methyl-2-propenesulfonate
CID 20278184
(E)-2-methylbut-2-ene-1-sulfonic acid
CID 12506720
(1E)-2,3-dimethylbuta-1,3-diene-1-sulfonic acid
CID 13348592
(E)-3-methylbut-1-ene-1-sulfonic acid
CID 13761985

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-ene-1-sulfonic acid?
The IUPAC name of 3-methylbut-3-ene-1-sulfonic acid (CID 20661494) is 3-methylbut-3-ene-1-sulfonic acid.
What is the SMILES notation for 3-methylbut-3-ene-1-sulfonic acid?
The canonical SMILES for 3-methylbut-3-ene-1-sulfonic acid is C=C(C)CCS(=O)(=O)O.
What is the InChIKey of 3-methylbut-3-ene-1-sulfonic acid?
The InChIKey is ZLHJVLNXDAOYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-5(2)3-4-9(6,7)8/h1,3-4H2,2H3,(H,6,7,8).
What are the key properties of 3-methylbut-3-ene-1-sulfonic acid?
3-methylbut-3-ene-1-sulfonic acid has a molecular weight of 150.20 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-ene-1-sulfonic acid is sourced from PubChem (CID 20661494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).