2,2-dimethylpropyl prop-2-ene-1-sulfonate

C8H16O3S — CID 175162734

IUPAC2,2-dimethylpropyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C8H16O3S/c1-5-6-12(9,10)11-7-8(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyQCJKWHWFFDJSBY-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.56
Rot. Bonds4

About 2,2-dimethylpropyl prop-2-ene-1-sulfonate

2,2-dimethylpropyl prop-2-ene-1-sulfonate (PubChem CID 175162734) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2,2-dimethylpropyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl prop-2-ene-1-sulfonate
PubChem CID175162734
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2,2-dimethylpropyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C8H16O3S/c1-5-6-12(9,10)11-7-8(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyQCJKWHWFFDJSBY-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-propenesulfinate
CID 6366717
Propyl 3-methylbut-2-ene-1-sulfinate
CID 14934780
2-Methylprop-2-enyl prop-2-ene-1-sulfonate
CID 11148038
Ethyl prop-2-ene-1-sulfonate
CID 261057
Ethyl prop-1-ene-1-sulfonate
CID 261058
ethyl (Z)-prop-1-ene-1-sulfonate
CID 5988447
ethyl (E)-prop-1-ene-1-sulfonate
CID 6378039
Prop-2-enyl pentane-1-sulfonate
CID 12244839
Prop-2-enyl ethanesulfonate
CID 18423373
Prop-2-enyl 2-methylprop-2-ene-1-sulfonate
CID 21516111
Prop-2-enyl propane-2-sulfonate
CID 22600778
Prop-2-enyl propane-1-sulfonate
CID 22600790

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl prop-2-ene-1-sulfonate?
The IUPAC name of 2,2-dimethylpropyl prop-2-ene-1-sulfonate (CID 175162734) is 2,2-dimethylpropyl prop-2-ene-1-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl prop-2-ene-1-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl prop-2-ene-1-sulfonate?
The InChIKey is QCJKWHWFFDJSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-5-6-12(9,10)11-7-8(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of 2,2-dimethylpropyl prop-2-ene-1-sulfonate?
2,2-dimethylpropyl prop-2-ene-1-sulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 175162734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).