methyl 3-methylbut-2-ene-1-sulfonate

C6H12O3S — CID 88537119

IUPACmethyl 3-methylbut-2-ene-1-sulfonate
SMILESCOS(=O)(=O)CC=C(C)C
InChIInChI=1S/C6H12O3S/c1-6(2)4-5-10(7,8)9-3/h4H,5H2,1-3H3
InChIKeyQZWJHRMRCRBXFS-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.93
Rot. Bonds3

About methyl 3-methylbut-2-ene-1-sulfonate

methyl 3-methylbut-2-ene-1-sulfonate (PubChem CID 88537119) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is methyl 3-methylbut-2-ene-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-methylbut-2-ene-1-sulfonate
PubChem CID88537119
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namemethyl 3-methylbut-2-ene-1-sulfonate
SMILESCOS(=O)(=O)CC=C(C)C
InChIInChI=1S/C6H12O3S/c1-6(2)4-5-10(7,8)9-3/h4H,5H2,1-3H3
InChIKeyQZWJHRMRCRBXFS-UHFFFAOYSA-N
XLogP0.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylbut-2-ene-1-sulfonate?
The IUPAC name of methyl 3-methylbut-2-ene-1-sulfonate (CID 88537119) is methyl 3-methylbut-2-ene-1-sulfonate.
What is the SMILES notation for methyl 3-methylbut-2-ene-1-sulfonate?
The canonical SMILES for methyl 3-methylbut-2-ene-1-sulfonate is COS(=O)(=O)CC=C(C)C.
What is the InChIKey of methyl 3-methylbut-2-ene-1-sulfonate?
The InChIKey is QZWJHRMRCRBXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-6(2)4-5-10(7,8)9-3/h4H,5H2,1-3H3.
What are the key properties of methyl 3-methylbut-2-ene-1-sulfonate?
methyl 3-methylbut-2-ene-1-sulfonate has a molecular weight of 164.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbut-2-ene-1-sulfonate is sourced from PubChem (CID 88537119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).