2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C18H27F3O7S — CID 129061814

IUPAC2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC1(OC(=O)C2CCCCC2C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CCCC1
InChIInChI=1S/C18H27F3O7S/c1-2-17(9-5-6-10-17)28-16(23)13-8-4-3-7-12(13)15(22)27-14(18(19,20)21)11-29(24,25)26/h12-14H,2-11H2,1H3,(H,24,25,26)
InChIKeyWWPQFUBQRXAZTI-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.42
Rot. Bonds7

About 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061814) has the molecular formula C18H27F3O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061814
Molecular FormulaC18H27F3O7S
Molecular Weight444.47 g/mol
Exact Mass444.14
IUPAC Name2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCCC1(OC(=O)C2CCCCC2C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CCCC1
InChIInChI=1S/C18H27F3O7S/c1-2-17(9-5-6-10-17)28-16(23)13-8-4-3-7-12(13)15(22)27-14(18(19,20)21)11-29(24,25)26/h12-14H,2-11H2,1H3,(H,24,25,26)
InChIKeyWWPQFUBQRXAZTI-UHFFFAOYSA-N
XLogP3.42
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
2-[4-(3,3-difluorobutan-2-yloxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 134379849
3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonic acid
CID 158332579
3,3,3-trifluoro-2-(4-hydroxycyclohexanecarbonyl)oxypropane-1-sulfonic acid
CID 134383366
2-(1,1,1,3-tetrafluoropropan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 71012816
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 159248267
3,3,3-trifluoro-2-(3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-6-carbonyl)oxypropane-1-sulfonic acid
CID 134267080
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685
(1-ethylcyclopentyl) bicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 18513437

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061814) is 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is CCC1(OC(=O)C2CCCCC2C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CCCC1.
What is the InChIKey of 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is WWPQFUBQRXAZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O7S/c1-2-17(9-5-6-10-17)28-16(23)13-8-4-3-7-12(13)15(22)27-14(18(19,20)21)11-29(24,25)26/h12-14H,2-11H2,1H3,(H,24,25,26).
What are the key properties of 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 444.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).