2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate

C69H88F25O40S5-5 — CID 161195871

IUPAC2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate
SMILESCC(C)OC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.CCCOC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.CCOC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.COC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.O=C(OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/2C15H21F5O8S.C14H19F5O8S.C13H17F5O8S.C12H15F5O8S/c1-9(2)27-12(22)14(15(18,19)20,26-8-13(16,17)29(23,24)25)28-11(21)10-6-4-3-5-7-10;1-2-8-26-12(22)14(15(18,19)20,27-9-13(16,17)29(23,24)25)28-11(21)10-6-4-3-5-7-10;1-2-25-11(21)13(14(17,18)19,26-8-12(15,16)28(22,23)24)27-10(20)9-6-4-3-5-7-9;1-24-10(20)12(13(16,17)18,25-7-11(14,15)27(21,22)23)26-9(19)8-5-3-2-4-6-8;13-10(14,26(21,22)23)6-24-11(9(19)20,12(15,16)17)25-8(18)7-4-2-1-3-5-7/h9-10H,3-8H2,1-2H3,(H,23,24,25);10H,2-9H2,1H3,(H,23,24,25);9H,2-8H2,1H3,(H,22,23,24);8H,2-7H2,1H3,(H,21,22,23);7H,1-6H2,(H,19,20)(H,21,22,23)/p-5
InChIKeyUUIHXZDXTAJOST-UHFFFAOYSA-I
MW2192.71 g/mol
LogP10.34
Rot. Bonds39

About 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate

2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate (PubChem CID 161195871) has the molecular formula C69H88F25O40S5-5 and a molecular weight of 2192.71 g/mol. Its IUPAC name is 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate
PubChem CID161195871
Molecular FormulaC69H88F25O40S5-5
Molecular Weight2192.71 g/mol
Exact Mass2191.31
IUPAC Name2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate
SMILESCC(C)OC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.CCCOC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.CCOC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.COC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.O=C(OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/2C15H21F5O8S.C14H19F5O8S.C13H17F5O8S.C12H15F5O8S/c1-9(2)27-12(22)14(15(18,19)20,26-8-13(16,17)29(23,24)25)28-11(21)10-6-4-3-5-7-10;1-2-8-26-12(22)14(15(18,19)20,27-9-13(16,17)29(23,24)25)28-11(21)10-6-4-3-5-7-10;1-2-25-11(21)13(14(17,18)19,26-8-12(15,16)28(22,23)24)27-10(20)9-6-4-3-5-7-9;1-24-10(20)12(13(16,17)18,25-7-11(14,15)27(21,22)23)26-9(19)8-5-3-2-4-6-8;13-10(14,26(21,22)23)6-24-11(9(19)20,12(15,16)17)25-8(18)7-4-2-1-3-5-7/h9-10H,3-8H2,1-2H3,(H,23,24,25);10H,2-9H2,1H3,(H,23,24,25);9H,2-8H2,1H3,(H,22,23,24);8H,2-7H2,1H3,(H,21,22,23);7H,1-6H2,(H,19,20)(H,21,22,23)/p-5
InChIKeyUUIHXZDXTAJOST-UHFFFAOYSA-I
XLogP10.34
TPSA606.15 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds39
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002192.71
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate (CID 161195871) is 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate is CC(C)OC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.CCCOC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.CCOC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.COC(=O)C(OCC(F)(F)S(=O)(=O)[O-])(OC(=O)C1CCCCC1)C(F)(F)F.O=C(OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)O)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is UUIHXZDXTAJOST-UHFFFAOYSA-I. The full InChI is InChI=1S/2C15H21F5O8S.C14H19F5O8S.C13H17F5O8S.C12H15F5O8S/c1-9(2)27-12(22)14(15(18,19)20,26-8-13(16,17)29(23,24)25)28-11(21)10-6-4-3-5-7-10;1-2-8-26-12(22)14(15(18,19)20,27-9-13(16,17)29(23,24)25)28-11(21)10-6-4-3-5-7-10;1-2-25-11(21)13(14(17,18)19,26-8-12(15,16)28(22,23)24)27-10(20)9-6-4-3-5-7-9;1-24-10(20)12(13(16,17)18,25-7-11(14,15)27(21,22)23)26-9(19)8-5-3-2-4-6-8;13-10(14,26(21,22)23)6-24-11(9(19)20,12(15,16)17)25-8(18)7-4-2-1-3-5-7/h9-10H,3-8H2,1-2H3,(H,23,24,25);10H,2-9H2,1H3,(H,23,24,25);9H,2-8H2,1H3,(H,22,23,24);8H,2-7H2,1H3,(H,21,22,23);7H,1-6H2,(H,19,20)(H,21,22,23)/p-5.
What are the key properties of 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate?
2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 2192.71 g/mol, XLogP of 10.34, 39 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxy-1-(cyclohexanecarbonyloxy)-2,2,2-trifluoroethoxy]-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propan-2-yloxypropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 161195871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).