1-ethylsulfonylpropane;prop-2-ene-1-sulfinate

C8H17O4S2- — CID 174852684

IUPAC1-ethylsulfonylpropane;prop-2-ene-1-sulfinate
SMILESC=CCS(=O)[O-].CCCS(=O)(=O)CC
InChIInChI=1S/C5H12O2S.C3H6O2S/c1-3-5-8(6,7)4-2;1-2-3-6(4)5/h3-5H2,1-2H3;2H,1,3H2,(H,4,5)/p-1
InChIKeyPUFRYOXEKCHSTE-UHFFFAOYSA-M
MW241.35 g/mol
LogP0.88
Rot. Bonds5

About 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate

1-ethylsulfonylpropane;prop-2-ene-1-sulfinate (PubChem CID 174852684) has the molecular formula C8H17O4S2- and a molecular weight of 241.35 g/mol. Its IUPAC name is 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate.

Molecular Properties

Compound Name1-ethylsulfonylpropane;prop-2-ene-1-sulfinate
PubChem CID174852684
Molecular FormulaC8H17O4S2-
Molecular Weight241.35 g/mol
Exact Mass241.06
IUPAC Name1-ethylsulfonylpropane;prop-2-ene-1-sulfinate
SMILESC=CCS(=O)[O-].CCCS(=O)(=O)CC
InChIInChI=1S/C5H12O2S.C3H6O2S/c1-3-5-8(6,7)4-2;1-2-3-6(4)5/h3-5H2,1-2H3;2H,1,3H2,(H,4,5)/p-1
InChIKeyPUFRYOXEKCHSTE-UHFFFAOYSA-M
XLogP0.88
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonylbut-1-ene
CID 57039328
1-propylsulfonylpropane
CID 11709
N-methyl-N-propylbut-3-ene-1-sulfonamide
CID 88853268
pent-1-ene;propane-1-sulfonic acid
CID 158327095
sodium 2-methylsulfonylethanesulfinate
CID 130538115
butane;bis(but-1-ene)
CID 160596310
1-ethylsulfonylethane;sulfur trioxide
CID 159641357
2-(2-propylsulfonylethylsulfinyl)ethanamine
CID 106735657
1-prop-2-enylsulfonylhexane
CID 26365912
N,N-dipropylethenesulfonamide
CID 22164671
trifluoro(2-propylsulfonylethyl)boranuide
CID 106731494
3-prop-2-enylsulfonylsulfinylprop-1-ene
CID 87152238

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate?
The IUPAC name of 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate (CID 174852684) is 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate.
What is the SMILES notation for 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate?
The canonical SMILES for 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate is C=CCS(=O)[O-].CCCS(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate?
The InChIKey is PUFRYOXEKCHSTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O2S.C3H6O2S/c1-3-5-8(6,7)4-2;1-2-3-6(4)5/h3-5H2,1-2H3;2H,1,3H2,(H,4,5)/p-1.
What are the key properties of 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate?
1-ethylsulfonylpropane;prop-2-ene-1-sulfinate has a molecular weight of 241.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylpropane;prop-2-ene-1-sulfinate is sourced from PubChem (CID 174852684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).