2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid

C13H22F2O5S — CID 89310069

IUPAC2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)=CC(C)(C(=O)OCC(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H22F2O5S/c1-9(2)7-12(6,11(3,4)5)10(16)20-8-13(14,15)21(17,18)19/h7H,8H2,1-6H3,(H,17,18,19)
InChIKeyOOUBIOOKJPFRJW-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.03
Rot. Bonds5

About 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid

2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 89310069) has the molecular formula C13H22F2O5S and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID89310069
Molecular FormulaC13H22F2O5S
Molecular Weight328.38 g/mol
Exact Mass328.12
IUPAC Name2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC(C)=CC(C)(C(=O)OCC(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C13H22F2O5S/c1-9(2)7-12(6,11(3,4)5)10(16)20-8-13(14,15)21(17,18)19/h7H,8H2,1-6H3,(H,17,18,19)
InChIKeyOOUBIOOKJPFRJW-UHFFFAOYSA-N
XLogP3.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid
CID 89046420
disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
CID 172748865
2-hydroxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 87664251
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 88902065
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethoxy-hydroxy-oxophosphanium
CID 88951585
2-prop-2-enoxyethyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 89235047
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
CID 129070614
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
CID 129070340
2-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid
CID 118231775

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid (CID 89310069) is 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid is CC(C)=CC(C)(C(=O)OCC(F)(F)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is OOUBIOOKJPFRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O5S/c1-9(2)7-12(6,11(3,4)5)10(16)20-8-13(14,15)21(17,18)19/h7H,8H2,1-6H3,(H,17,18,19).
What are the key properties of 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid?
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 328.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 89310069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).