3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate

C96H115F46N8O50S7-7 — CID 158120332

IUPAC3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
SMILESC=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCNCC1)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCOCC1)C(F)(F)F)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C(C)C)C(C)C)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C)C)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)C(C)C)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)CC)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F
InChIInChI=1S/2C15H21F6NO7S.C14H16F8N2O7S.C14H15F8NO8S.C14H19F6NO7S.C13H17F6NO7S.C11H13F6NO7S/c1-8(2)22(9(3)4)12(24)14(15(19,20)21,29-11(23)10(5)16)28-7-6-13(17,18)30(25,26)27;1-4-7-22(8-5-2)12(24)14(15(19,20)21,29-11(23)10(3)16)28-9-6-13(17,18)30(25,26)27;1-8(13(17,18)19)9(25)31-12(14(20,21)22,10(26)24-5-3-23-4-6-24)30-7-2-11(15,16)32(27,28)29;1-8(13(17,18)19)9(24)31-12(14(20,21)22,10(25)23-3-6-29-7-4-23)30-5-2-11(15,16)32(26,27)28;1-5-21(8(2)3)11(23)13(14(18,19)20,28-10(22)9(4)15)27-7-6-12(16,17)29(24,25)26;1-4-20(5-2)10(22)12(13(17,18)19,27-9(21)8(3)14)26-7-6-11(15,16)28(23,24)25;1-6(12)7(19)25-10(11(15,16)17,8(20)18(2)3)24-5-4-9(13,14)26(21,22)23/h8-9H,5-7H2,1-4H3,(H,25,26,27);3-9H2,1-2H3,(H,25,26,27);23H,1-7H2,(H,27,28,29);1-7H2,(H,26,27,28);8H,4-7H2,1-3H3,(H,24,25,26);3-7H2,1-2H3,(H,23,24,25);1,4-5H2,2-3H3,(H,21,22,23)/p-7
InChIKeyFRNISXLNHCMELU-UHFFFAOYSA-G
MW3279.36 g/mol
LogP11.78
Rot. Bonds66

About 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate

3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 158120332) has the molecular formula C96H115F46N8O50S7-7 and a molecular weight of 3279.36 g/mol. Its IUPAC name is 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
PubChem CID158120332
Molecular FormulaC96H115F46N8O50S7-7
Molecular Weight3279.36 g/mol
Exact Mass3277.41
IUPAC Name3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
SMILESC=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCNCC1)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCOCC1)C(F)(F)F)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C(C)C)C(C)C)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C)C)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)C(C)C)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)CC)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F
InChIInChI=1S/2C15H21F6NO7S.C14H16F8N2O7S.C14H15F8NO8S.C14H19F6NO7S.C13H17F6NO7S.C11H13F6NO7S/c1-8(2)22(9(3)4)12(24)14(15(19,20)21,29-11(23)10(5)16)28-7-6-13(17,18)30(25,26)27;1-4-7-22(8-5-2)12(24)14(15(19,20)21,29-11(23)10(3)16)28-9-6-13(17,18)30(25,26)27;1-8(13(17,18)19)9(25)31-12(14(20,21)22,10(26)24-5-3-23-4-6-24)30-7-2-11(15,16)32(27,28)29;1-8(13(17,18)19)9(24)31-12(14(20,21)22,10(25)23-3-6-29-7-4-23)30-5-2-11(15,16)32(26,27)28;1-5-21(8(2)3)11(23)13(14(18,19)20,28-10(22)9(4)15)27-7-6-12(16,17)29(24,25)26;1-4-20(5-2)10(22)12(13(17,18)19,27-9(21)8(3)14)26-7-6-11(15,16)28(23,24)25;1-6(12)7(19)25-10(11(15,16)17,8(20)18(2)3)24-5-4-9(13,14)26(21,22)23/h8-9H,5-7H2,1-4H3,(H,25,26,27);3-9H2,1-2H3,(H,25,26,27);23H,1-7H2,(H,27,28,29);1-7H2,(H,26,27,28);8H,4-7H2,1-3H3,(H,24,25,26);3-7H2,1-2H3,(H,23,24,25);1,4-5H2,2-3H3,(H,21,22,23)/p-7
InChIKeyFRNISXLNHCMELU-UHFFFAOYSA-G
XLogP11.78
TPSA812.54 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds66
Heavy Atoms207
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003279.36
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

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

Analyze 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate (CID 158120332) is 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate is C=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCNCC1)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCOCC1)C(F)(F)F)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C(C)C)C(C)C)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C)C)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)C(C)C)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)CC)C(F)(F)F.C=C(F)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F.
What is the InChIKey of 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
The InChIKey is FRNISXLNHCMELU-UHFFFAOYSA-G. The full InChI is InChI=1S/2C15H21F6NO7S.C14H16F8N2O7S.C14H15F8NO8S.C14H19F6NO7S.C13H17F6NO7S.C11H13F6NO7S/c1-8(2)22(9(3)4)12(24)14(15(19,20)21,29-11(23)10(5)16)28-7-6-13(17,18)30(25,26)27;1-4-7-22(8-5-2)12(24)14(15(19,20)21,29-11(23)10(3)16)28-9-6-13(17,18)30(25,26)27;1-8(13(17,18)19)9(25)31-12(14(20,21)22,10(26)24-5-3-23-4-6-24)30-7-2-11(15,16)32(27,28)29;1-8(13(17,18)19)9(24)31-12(14(20,21)22,10(25)23-3-6-29-7-4-23)30-5-2-11(15,16)32(26,27)28;1-5-21(8(2)3)11(23)13(14(18,19)20,28-10(22)9(4)15)27-7-6-12(16,17)29(24,25)26;1-4-20(5-2)10(22)12(13(17,18)19,27-9(21)8(3)14)26-7-6-11(15,16)28(23,24)25;1-6(12)7(19)25-10(11(15,16)17,8(20)18(2)3)24-5-4-9(13,14)26(21,22)23/h8-9H,5-7H2,1-4H3,(H,25,26,27);3-9H2,1-2H3,(H,25,26,27);23H,1-7H2,(H,27,28,29);1-7H2,(H,26,27,28);8H,4-7H2,1-3H3,(H,24,25,26);3-7H2,1-2H3,(H,23,24,25);1,4-5H2,2-3H3,(H,21,22,23)/p-7.
What are the key properties of 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?
3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate has a molecular weight of 3279.36 g/mol, XLogP of 11.78, 66 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-morpholin-4-yl-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate;3-[3-(dimethylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate;3-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 158120332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).