3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid

C17H28F2O6S — CID 89433596

IUPAC3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
SMILESC=C(COCCC(F)(F)S(=O)(=O)O)C(=O)OC1(CC)CCCCCCC1
InChIInChI=1S/C17H28F2O6S/c1-3-16(9-7-5-4-6-8-10-16)25-15(20)14(2)13-24-12-11-17(18,19)26(21,22)23/h2-13H2,1H3,(H,21,22,23)
InChIKeyQTQSNCYEQIEJHF-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.87
Rot. Bonds9

About 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid

3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid (PubChem CID 89433596) has the molecular formula C17H28F2O6S and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
PubChem CID89433596
Molecular FormulaC17H28F2O6S
Molecular Weight398.47 g/mol
Exact Mass398.16
IUPAC Name3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
SMILESC=C(COCCC(F)(F)S(=O)(=O)O)C(=O)OC1(CC)CCCCCCC1
InChIInChI=1S/C17H28F2O6S/c1-3-16(9-7-5-4-6-8-10-16)25-15(20)14(2)13-24-12-11-17(18,19)26(21,22)23/h2-13H2,1H3,(H,21,22,23)
InChIKeyQTQSNCYEQIEJHF-UHFFFAOYSA-N
XLogP3.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1,1-difluoro-2-[2-(1-propan-2-ylcyclopentyl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 89433565
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
(1-ethylcyclopentyl) 2-methylidenebut-3-enoate
CID 148827736
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-O-(1-ethylcyclopentyl) 4-O-propyl 2-methylidenebutanedioate
CID 89113985
(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
CID 170852401
(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate
CID 23572097
2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
CID 118231693
4-[2-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 118231735
1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 123152358
(1-methylcyclohexyl) 2-(methoxymethoxymethyl)prop-2-enoate
CID 89381478

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid (CID 89433596) is 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid is C=C(COCCC(F)(F)S(=O)(=O)O)C(=O)OC1(CC)CCCCCCC1.
What is the InChIKey of 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is QTQSNCYEQIEJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O6S/c1-3-16(9-7-5-4-6-8-10-16)25-15(20)14(2)13-24-12-11-17(18,19)26(21,22)23/h2-13H2,1H3,(H,21,22,23).
What are the key properties of 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid?
3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 398.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 89433596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).