3-methylbut-3-ene-1-sulfonate

C5H9O3S- — CID 54553142

IUPAC3-methylbut-3-ene-1-sulfonate
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)/p-1
InChIKeyZLHJVLNXDAOYQN-UHFFFAOYSA-M
MW149.19 g/mol
LogP0.50
Rot. Bonds3

About 3-methylbut-3-ene-1-sulfonate

3-methylbut-3-ene-1-sulfonate (PubChem CID 54553142) has the molecular formula C5H9O3S- and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-methylbut-3-ene-1-sulfonate.

Molecular Properties

Compound Name3-methylbut-3-ene-1-sulfonate
PubChem CID54553142
Molecular FormulaC5H9O3S-
Molecular Weight149.19 g/mol
Exact Mass149.03
IUPAC Name3-methylbut-3-ene-1-sulfonate
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)/p-1
InChIKeyZLHJVLNXDAOYQN-UHFFFAOYSA-M
XLogP0.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Sodium methallylsulfonate
CID 23663624
4,5-Dihydrothiophene, 1,1-dioxide, 3-methyl-
CID 136676
2-Methylprop-2-ene-1-sulfonyl chloride
CID 12186909
2-Methylprop-2-ene-1-sulfonic acid
CID 73800
Thiophene, 3,4-dimethyl-, 1,1-dioxide
CID 12208908
2-Propene-1-sulfonic acid, 2-methyl-, ion(1-)
CID 3262020
Ammonium 2-methylprop-2-ene-1-sulfonate
CID 21188244
(E)-2-methylbut-1-ene-1-sulfonyl fluoride
CID 179048570
5-Methylhex-5-ene-2-sulfinate
CID 91272271
5-Methylhex-5-ene-1-sulfinate
CID 91573716
2-Methyl-5-sulfonylpent-1-ene
CID 134894544
3-Methylbut-3-ene-1-sulfonyl fluoride
CID 165605844

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-ene-1-sulfonate?
The IUPAC name of 3-methylbut-3-ene-1-sulfonate (CID 54553142) is 3-methylbut-3-ene-1-sulfonate.
What is the SMILES notation for 3-methylbut-3-ene-1-sulfonate?
The canonical SMILES for 3-methylbut-3-ene-1-sulfonate is C=C(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3-methylbut-3-ene-1-sulfonate?
The InChIKey is ZLHJVLNXDAOYQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O3S/c1-5(2)3-4-9(6,7)8/h1,3-4H2,2H3,(H,6,7,8)/p-1.
What are the key properties of 3-methylbut-3-ene-1-sulfonate?
3-methylbut-3-ene-1-sulfonate has a molecular weight of 149.19 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-ene-1-sulfonate is sourced from PubChem (CID 54553142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).