1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid

C14H22F2O6S — CID 89433565

IUPAC1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC1(C(C)C)CCCC1
InChIInChI=1S/C14H22F2O6S/c1-10(2)13(6-4-5-7-13)22-12(17)11(3)8-21-9-14(15,16)23(18,19)20/h10H,3-9H2,1-2H3,(H,18,19,20)
InChIKeyPYODQILKVBPAOC-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.55
Rot. Bonds8

About 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid

1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid (PubChem CID 89433565) has the molecular formula C14H22F2O6S and a molecular weight of 356.39 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
PubChem CID89433565
Molecular FormulaC14H22F2O6S
Molecular Weight356.39 g/mol
Exact Mass356.11
IUPAC Name1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
SMILESC=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC1(C(C)C)CCCC1
InChIInChI=1S/C14H22F2O6S/c1-10(2)13(6-4-5-7-13)22-12(17)11(3)8-21-9-14(15,16)23(18,19)20/h10H,3-9H2,1-2H3,(H,18,19,20)
InChIKeyPYODQILKVBPAOC-UHFFFAOYSA-N
XLogP2.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
CID 89433588
3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
CID 89433596
2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
CID 118231693
1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 118231755
1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 118231702
[2,3-dioxo-3-(1-propan-2-ylcyclohexyl)oxypropyl] 2-methylprop-2-enoate
CID 118503796
1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
CID 90328379
(1-propan-2-ylcyclopentyl) acetate
CID 58143154
(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate
CID 23572097
3-[2-(2-adamantyloxymethoxycarbonyl)prop-2-enoxy]-1,1-difluoropropane-1-sulfonate;3-[2-(cyclohexyloxymethoxycarbonyl)prop-2-enoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[2-(methoxymethoxycarbonyl)prop-2-enoxy]propane-1-sulfonate;1,1-difluoro-3-[2-(1-methylcyclooctyl)oxycarbonylprop-2-enoxy]propane-1-sulfonate;1,1-difluoro-3-[2-(1-propan-2-ylcyclooctyl)oxycarbonylprop-2-enoxy]propane-1-sulfonate;3-[2-(ethoxymethoxycarbonyl)prop-2-enoxy]-1,1-difluoropropane-1-sulfonate;3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonate
CID 159444009
(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118518723

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid (CID 89433565) is 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid is C=C(COCC(F)(F)S(=O)(=O)O)C(=O)OC1(C(C)C)CCCC1.
What is the InChIKey of 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
The InChIKey is PYODQILKVBPAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O6S/c1-10(2)13(6-4-5-7-13)22-12(17)11(3)8-21-9-14(15,16)23(18,19)20/h10H,3-9H2,1-2H3,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid?
1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid has a molecular weight of 356.39 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid is sourced from PubChem (CID 89433565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).