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

C14H22F2O6S — CID 89433588

IUPAC3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
SMILESC=C(COCCC(F)(F)S(=O)(=O)O)C(=O)OC1(CC)CCCC1
InChIInChI=1S/C14H22F2O6S/c1-3-13(6-4-5-7-13)22-12(17)11(2)10-21-9-8-14(15,16)23(18,19)20/h2-10H2,1H3,(H,18,19,20)
InChIKeyDQFVQSLCBIDHMT-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.70
Rot. Bonds9

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

3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid (PubChem CID 89433588) has the molecular formula C14H22F2O6S and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
PubChem CID89433588
Molecular FormulaC14H22F2O6S
Molecular Weight356.39 g/mol
Exact Mass356.11
IUPAC Name3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
SMILESC=C(COCCC(F)(F)S(=O)(=O)O)C(=O)OC1(CC)CCCC1
InChIInChI=1S/C14H22F2O6S/c1-3-13(6-4-5-7-13)22-12(17)11(2)10-21-9-8-14(15,16)23(18,19)20/h2-10H2,1H3,(H,18,19,20)
InChIKeyDQFVQSLCBIDHMT-UHFFFAOYSA-N
XLogP2.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.70
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'}

Analyze 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-ethylcyclooctyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid
CID 89433596
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-O-(1-ethylcyclopentyl) 4-O-propyl 2-methylidenebutanedioate
CID 89113985
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-ethylcyclopentyl) 2-methylidenebut-3-enoate
CID 148827736
(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
CID 170852401
2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
CID 118231693
1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 123152358
[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 90250893
(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate
CID 23572097
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid (CID 89433588) is 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid is C=C(COCCC(F)(F)S(=O)(=O)O)C(=O)OC1(CC)CCCC1.
What is the InChIKey of 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is DQFVQSLCBIDHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O6S/c1-3-13(6-4-5-7-13)22-12(17)11(2)10-21-9-8-14(15,16)23(18,19)20/h2-10H2,1H3,(H,18,19,20).
What are the key properties of 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid?
3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 356.39 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethylcyclopentyl)oxycarbonylprop-2-enoxy]-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 89433588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).