3-methylbut-1-ene-2-sulfonic acid

C5H10O3S — CID 21496822

IUPAC3-methylbut-1-ene-2-sulfonic acid
SMILESC=C(C(C)C)S(=O)(=O)O
InChIInChI=1S/C5H10O3S/c1-4(2)5(3)9(6,7)8/h4H,3H2,1-2H3,(H,6,7,8)
InChIKeyGSEJHIBMYKZHKW-UHFFFAOYSA-N
MW150.20 g/mol
LogP1.04
Rot. Bonds2

About 3-methylbut-1-ene-2-sulfonic acid

3-methylbut-1-ene-2-sulfonic acid (PubChem CID 21496822) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 3-methylbut-1-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-methylbut-1-ene-2-sulfonic acid
PubChem CID21496822
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name3-methylbut-1-ene-2-sulfonic acid
SMILESC=C(C(C)C)S(=O)(=O)O
InChIInChI=1S/C5H10O3S/c1-4(2)5(3)9(6,7)8/h4H,3H2,1-2H3,(H,6,7,8)
InChIKeyGSEJHIBMYKZHKW-UHFFFAOYSA-N
XLogP1.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-1-ene-2-sulfonic acid?
The IUPAC name of 3-methylbut-1-ene-2-sulfonic acid (CID 21496822) is 3-methylbut-1-ene-2-sulfonic acid.
What is the SMILES notation for 3-methylbut-1-ene-2-sulfonic acid?
The canonical SMILES for 3-methylbut-1-ene-2-sulfonic acid is C=C(C(C)C)S(=O)(=O)O.
What is the InChIKey of 3-methylbut-1-ene-2-sulfonic acid?
The InChIKey is GSEJHIBMYKZHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-4(2)5(3)9(6,7)8/h4H,3H2,1-2H3,(H,6,7,8).
What are the key properties of 3-methylbut-1-ene-2-sulfonic acid?
3-methylbut-1-ene-2-sulfonic acid has a molecular weight of 150.20 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-1-ene-2-sulfonic acid is sourced from PubChem (CID 21496822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).