potassium 3-methylbut-3-ene-1-sulfonate

C5H9KO3S — CID 20661493

IUPACpotassium 3-methylbut-3-ene-1-sulfonate
SMILESC=C(C)CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C5H10O3S.K/c1-5(2)3-4-9(6,7)8;/h1,3-4H2,2H3,(H,6,7,8);/q;+1/p-1
InChIKeyBNSBXAAKGDRUCO-UHFFFAOYSA-M
MW188.29 g/mol
LogP-2.50
Rot. Bonds3

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

potassium 3-methylbut-3-ene-1-sulfonate (PubChem CID 20661493) has the molecular formula C5H9KO3S and a molecular weight of 188.29 g/mol. Its IUPAC name is potassium 3-methylbut-3-ene-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-methylbut-3-ene-1-sulfonate
PubChem CID20661493
Molecular FormulaC5H9KO3S
Molecular Weight188.29 g/mol
Exact Mass187.99
IUPAC Namepotassium 3-methylbut-3-ene-1-sulfonate
SMILESC=C(C)CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C5H10O3S.K/c1-5(2)3-4-9(6,7)8;/h1,3-4H2,2H3,(H,6,7,8);/q;+1/p-1
InChIKeyBNSBXAAKGDRUCO-UHFFFAOYSA-M
XLogP-2.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 5-2.50
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

4,5-Dihydrothiophene, 1,1-dioxide, 3-methyl-
CID 136676
2-Propene-1-sulfonic acid, 2-methyl-, ion(1-)
CID 3262020
3-Methylbut-3-ene-1-sulfonyl fluoride
CID 165605844
3-Methylbut-3-ene-2-sulfonyl fluoride
CID 165745331
4-Methylpent-4-ene-1-sulfonic acid
CID 17787236
3-Methylbut-3-ene-1-sulfonic acid
CID 20661494
Potassium 2-methylprop-2-ene-1-sulfonate
CID 23670616
Sodium 4-methylpent-4-ene-1-sulfonate
CID 23682519
Sodium 5-methylhex-5-ene-1-sulfonate
CID 23682521
Potassium 5-methylhex-5-ene-1-sulfonate
CID 23710219
2-Methylallylmethanesulfonate
CID 54553142
4-Methylpent-4-ene-2-sulfinate
CID 57185255

Frequently Asked Questions

What is the IUPAC name of potassium 3-methylbut-3-ene-1-sulfonate?
The IUPAC name of potassium 3-methylbut-3-ene-1-sulfonate (CID 20661493) is potassium 3-methylbut-3-ene-1-sulfonate.
What is the SMILES notation for potassium 3-methylbut-3-ene-1-sulfonate?
The canonical SMILES for potassium 3-methylbut-3-ene-1-sulfonate is C=C(C)CCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-methylbut-3-ene-1-sulfonate?
The InChIKey is BNSBXAAKGDRUCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O3S.K/c1-5(2)3-4-9(6,7)8;/h1,3-4H2,2H3,(H,6,7,8);/q;+1/p-1.
What are the key properties of potassium 3-methylbut-3-ene-1-sulfonate?
potassium 3-methylbut-3-ene-1-sulfonate has a molecular weight of 188.29 g/mol, XLogP of -2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-methylbut-3-ene-1-sulfonate is sourced from PubChem (CID 20661493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).