methyl pent-1-ene-1-sulfonate

C6H12O3S — CID 76785645

IUPACmethyl pent-1-ene-1-sulfonate
SMILESCCCC=CS(=O)(=O)OC
InChIInChI=1S/C6H12O3S/c1-3-4-5-6-10(7,8)9-2/h5-6H,3-4H2,1-2H3
InChIKeyRJWHPHUMPKRUAH-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.28
Rot. Bonds4

About methyl pent-1-ene-1-sulfonate

methyl pent-1-ene-1-sulfonate (PubChem CID 76785645) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is methyl pent-1-ene-1-sulfonate.

Molecular Properties

Compound Namemethyl pent-1-ene-1-sulfonate
PubChem CID76785645
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namemethyl pent-1-ene-1-sulfonate
SMILESCCCC=CS(=O)(=O)OC
InChIInChI=1S/C6H12O3S/c1-3-4-5-6-10(7,8)9-2/h5-6H,3-4H2,1-2H3
InChIKeyRJWHPHUMPKRUAH-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl pent-1-ene-1-sulfonate
CID 123535532
methyl (E)-3-aminoprop-1-ene-1-sulfonate
CID 135138121
dimethyl ethene-1,2-disulfonate
CID 175077236
1-ethylsulfonylpent-1-ene
CID 57276747
2,2,2-trifluoroethyl (E)-pent-1-ene-1-sulfonate
CID 88547783
CID 172829566
CID 172829566
disodium;hydride;tetradec-1-enylsulfonyl tetradec-1-ene-1-sulfonate
CID 173209963
2-methylpropyl nonadec-1-ene-1-sulfonate
CID 175753595
N-[(E)-pent-1-enyl]sulfonylformamide
CID 87905043
dodecyl dodec-1-ene-1-sulfonate
CID 170848113
pent-1-enyl methanesulfonate
CID 86627662
methyl (Z)-oct-4-enoate
CID 5352774

Frequently Asked Questions

What is the IUPAC name of methyl pent-1-ene-1-sulfonate?
The IUPAC name of methyl pent-1-ene-1-sulfonate (CID 76785645) is methyl pent-1-ene-1-sulfonate.
What is the SMILES notation for methyl pent-1-ene-1-sulfonate?
The canonical SMILES for methyl pent-1-ene-1-sulfonate is CCCC=CS(=O)(=O)OC.
What is the InChIKey of methyl pent-1-ene-1-sulfonate?
The InChIKey is RJWHPHUMPKRUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-4-5-6-10(7,8)9-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl pent-1-ene-1-sulfonate?
methyl pent-1-ene-1-sulfonate has a molecular weight of 164.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pent-1-ene-1-sulfonate is sourced from PubChem (CID 76785645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).