2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate

C121H139F42O42S7-7 — CID 158398054

IUPAC2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC1(C)Cc2cccc(OCCOC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2O1.CCC1(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC1.CCC1(OC(=O)C2CCCCC2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC1.O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])CC(OCCOc1ccc2c(c1)CCCC2)(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(OCCOc1cccc2c1CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F6O7S.C19H26F6O7S.C17H20F6O7S.C17H20F6O5S.C16H18F6O6S.2C16H18F6O5S/c1-2-17(7-3-4-8-17)32-15(27)13-11-5-6-12(9-11)14(13)16(28)33-18(19(21,22)23,20(24,25)26)10-34(29,30)31;1-2-16(9-5-6-10-16)31-14(26)12-7-3-4-8-13(12)15(27)32-17(18(20,21)22,19(23,24)25)11-33(28,29)30;18-16(19,20)15(17(21,22)23,8-31(26,27)28)30-12(24)7-29-13(25)14-4-9-1-10(5-14)3-11(2-9)6-14;18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13;1-13(2)8-10-4-3-5-11(12(10)28-13)26-6-7-27-14(15(17,18)19,16(20,21)22)9-29(23,24)25;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-8-7-26-13-6-5-11-3-1-2-4-12(11)9-13/h11-14H,2-10H2,1H3,(H,29,30,31);12-13H,2-11H2,1H3,(H,28,29,30);9-11H,1-8H2,(H,26,27,28);7-13H,1-6H2,(H,25,26,27);3-5H,6-9H2,1-2H3,(H,23,24,25);3,5,7H,1-2,4,6,8-10H2,(H,23,24,25);5-6,9H,1-4,7-8,10H2,(H,23,24,25)/p-7
InChIKeyGXTIALKNXRKDFD-UHFFFAOYSA-G
MW3287.79 g/mol
LogP23.77
Rot. Bonds45

About 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 158398054) has the molecular formula C121H139F42O42S7-7 and a molecular weight of 3287.79 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID158398054
Molecular FormulaC121H139F42O42S7-7
Molecular Weight3287.79 g/mol
Exact Mass3285.62
IUPAC Name2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC1(C)Cc2cccc(OCCOC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2O1.CCC1(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC1.CCC1(OC(=O)C2CCCCC2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC1.O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])CC(OCCOc1ccc2c(c1)CCCC2)(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(OCCOc1cccc2c1CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F6O7S.C19H26F6O7S.C17H20F6O7S.C17H20F6O5S.C16H18F6O6S.2C16H18F6O5S/c1-2-17(7-3-4-8-17)32-15(27)13-11-5-6-12(9-11)14(13)16(28)33-18(19(21,22)23,20(24,25)26)10-34(29,30)31;1-2-16(9-5-6-10-16)31-14(26)12-7-3-4-8-13(12)15(27)32-17(18(20,21)22,19(23,24)25)11-33(28,29)30;18-16(19,20)15(17(21,22)23,8-31(26,27)28)30-12(24)7-29-13(25)14-4-9-1-10(5-14)3-11(2-9)6-14;18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13;1-13(2)8-10-4-3-5-11(12(10)28-13)26-6-7-27-14(15(17,18)19,16(20,21)22)9-29(23,24)25;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-8-7-26-13-6-5-11-3-1-2-4-12(11)9-13/h11-14H,2-10H2,1H3,(H,29,30,31);12-13H,2-11H2,1H3,(H,28,29,30);9-11H,1-8H2,(H,26,27,28);7-13H,1-6H2,(H,25,26,27);3-5H,6-9H2,1-2H3,(H,23,24,25);3,5,7H,1-2,4,6,8-10H2,(H,23,24,25);5-6,9H,1-4,7-8,10H2,(H,23,24,25)/p-7
InChIKeyGXTIALKNXRKDFD-UHFFFAOYSA-G
XLogP23.77
TPSA649.11 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds45
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003287.79
LogP ≤ 523.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate (CID 158398054) is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate is CC1(C)Cc2cccc(OCCOC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2O1.CCC1(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC1.CCC1(OC(=O)C2CCCCC2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC1.O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])CC(OCCOc1ccc2c(c1)CCCC2)(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(OCCOc1cccc2c1CCCC2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is GXTIALKNXRKDFD-UHFFFAOYSA-G. The full InChI is InChI=1S/C20H26F6O7S.C19H26F6O7S.C17H20F6O7S.C17H20F6O5S.C16H18F6O6S.2C16H18F6O5S/c1-2-17(7-3-4-8-17)32-15(27)13-11-5-6-12(9-11)14(13)16(28)33-18(19(21,22)23,20(24,25)26)10-34(29,30)31;1-2-16(9-5-6-10-16)31-14(26)12-7-3-4-8-13(12)15(27)32-17(18(20,21)22,19(23,24)25)11-33(28,29)30;18-16(19,20)15(17(21,22)23,8-31(26,27)28)30-12(24)7-29-13(25)14-4-9-1-10(5-14)3-11(2-9)6-14;18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13;1-13(2)8-10-4-3-5-11(12(10)28-13)26-6-7-27-14(15(17,18)19,16(20,21)22)9-29(23,24)25;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-8-7-26-13-6-5-11-3-1-2-4-12(11)9-13/h11-14H,2-10H2,1H3,(H,29,30,31);12-13H,2-11H2,1H3,(H,28,29,30);9-11H,1-8H2,(H,26,27,28);7-13H,1-6H2,(H,25,26,27);3-5H,6-9H2,1-2H3,(H,23,24,25);3,5,7H,1-2,4,6,8-10H2,(H,23,24,25);5-6,9H,1-4,7-8,10H2,(H,23,24,25)/p-7.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate?
2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 3287.79 g/mol, XLogP of 23.77, 45 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(1-ethylcyclopentyl)oxycarbonylcyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 158398054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).