4-methylpent-3-enyl ethanesulfonate

C8H16O3S — CID 139845361

IUPAC4-methylpent-3-enyl ethanesulfonate
SMILESCCS(=O)(=O)OCCC=C(C)C
InChIInChI=1S/C8H16O3S/c1-4-12(9,10)11-7-5-6-8(2)3/h6H,4-5,7H2,1-3H3
InChIKeyJFMAARPKOCAOKW-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.71
Rot. Bonds5

About 4-methylpent-3-enyl ethanesulfonate

4-methylpent-3-enyl ethanesulfonate (PubChem CID 139845361) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 4-methylpent-3-enyl ethanesulfonate.

Molecular Properties

Compound Name4-methylpent-3-enyl ethanesulfonate
PubChem CID139845361
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name4-methylpent-3-enyl ethanesulfonate
SMILESCCS(=O)(=O)OCCC=C(C)C
InChIInChI=1S/C8H16O3S/c1-4-12(9,10)11-7-5-6-8(2)3/h6H,4-5,7H2,1-3H3
InChIKeyJFMAARPKOCAOKW-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-methylpent-3-enyl ethanesulfonate?
The IUPAC name of 4-methylpent-3-enyl ethanesulfonate (CID 139845361) is 4-methylpent-3-enyl ethanesulfonate.
What is the SMILES notation for 4-methylpent-3-enyl ethanesulfonate?
The canonical SMILES for 4-methylpent-3-enyl ethanesulfonate is CCS(=O)(=O)OCCC=C(C)C.
What is the InChIKey of 4-methylpent-3-enyl ethanesulfonate?
The InChIKey is JFMAARPKOCAOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-4-12(9,10)11-7-5-6-8(2)3/h6H,4-5,7H2,1-3H3.
What are the key properties of 4-methylpent-3-enyl ethanesulfonate?
4-methylpent-3-enyl ethanesulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-enyl ethanesulfonate is sourced from PubChem (CID 139845361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).