prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate

C8H12O3S — CID 118386688

IUPACprop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate
SMILESC=CCOS(=O)(=O)/C=C(\C)C=C
InChIInChI=1S/C8H12O3S/c1-4-6-11-12(9,10)7-8(3)5-2/h4-5,7H,1-2,6H2,3H3/b8-7+
InChIKeyRSXGMMFCVROLJG-BQYQJAHWSA-N
MW188.25 g/mol
LogP1.61
Rot. Bonds5

About prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate

prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate (PubChem CID 118386688) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate
PubChem CID118386688
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameprop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate
SMILESC=CCOS(=O)(=O)/C=C(\C)C=C
InChIInChI=1S/C8H12O3S/c1-4-6-11-12(9,10)7-8(3)5-2/h4-5,7H,1-2,6H2,3H3/b8-7+
InChIKeyRSXGMMFCVROLJG-BQYQJAHWSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate?
The IUPAC name of prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate (CID 118386688) is prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate.
What is the SMILES notation for prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate?
The canonical SMILES for prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate is C=CCOS(=O)(=O)/C=C(\C)C=C.
What is the InChIKey of prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate?
The InChIKey is RSXGMMFCVROLJG-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H12O3S/c1-4-6-11-12(9,10)7-8(3)5-2/h4-5,7H,1-2,6H2,3H3/b8-7+.
What are the key properties of prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate?
prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate has a molecular weight of 188.25 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1E)-2-methylbuta-1,3-diene-1-sulfonate is sourced from PubChem (CID 118386688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).