2-methylprop-1-enyl ethanesulfonate

C6H12O3S — CID 88813306

IUPAC2-methylprop-1-enyl ethanesulfonate
SMILESCCS(=O)(=O)OC=C(C)C
InChIInChI=1S/C6H12O3S/c1-4-10(7,8)9-5-6(2)3/h5H,4H2,1-3H3
InChIKeyLLXZHSDTLDKOHN-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.28
Rot. Bonds3

About 2-methylprop-1-enyl ethanesulfonate

2-methylprop-1-enyl ethanesulfonate (PubChem CID 88813306) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-methylprop-1-enyl ethanesulfonate.

Molecular Properties

Compound Name2-methylprop-1-enyl ethanesulfonate
PubChem CID88813306
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-methylprop-1-enyl ethanesulfonate
SMILESCCS(=O)(=O)OC=C(C)C
InChIInChI=1S/C6H12O3S/c1-4-10(7,8)9-5-6(2)3/h5H,4H2,1-3H3
InChIKeyLLXZHSDTLDKOHN-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-enyl ethanesulfonate?
The IUPAC name of 2-methylprop-1-enyl ethanesulfonate (CID 88813306) is 2-methylprop-1-enyl ethanesulfonate.
What is the SMILES notation for 2-methylprop-1-enyl ethanesulfonate?
The canonical SMILES for 2-methylprop-1-enyl ethanesulfonate is CCS(=O)(=O)OC=C(C)C.
What is the InChIKey of 2-methylprop-1-enyl ethanesulfonate?
The InChIKey is LLXZHSDTLDKOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-4-10(7,8)9-5-6(2)3/h5H,4H2,1-3H3.
What are the key properties of 2-methylprop-1-enyl ethanesulfonate?
2-methylprop-1-enyl ethanesulfonate has a molecular weight of 164.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-enyl ethanesulfonate is sourced from PubChem (CID 88813306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).