2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

C135H120F60O62S10-10 — CID 160967072

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(C)(C)OC(=O)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(O)c1ccccc1C(=O)OCC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(C1)C(O)C(C3)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1C2CC3OC(=O)C1C3C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1C2CC3OC(=O)C1C3O2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc2ccccc2c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1O.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C16H22F6O7S.C15H18F6O6S.C15H16F6O6S.C15H18F6O5S.C15H10F6O5S.C13H12F6O7S.C12H10F6O8S.C12H8F6O7S.C11H8F6O6S.C11H8F6O5S/c1-13(2,3)28-11(23)9-6-4-5-7-10(9)12(24)29-14(15(17,18)19,16(20,21)22)8-30(25,26)27;2*16-14(17,18)13(15(19,20)21,6-28(24,25)26)27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;16-14(17,18)13(15(19,20)21,8-27(23,24)25)26-12(22)11-6-5-9-3-1-2-4-10(9)7-11;14-12(15,16)11(13(17,18)19,3-27(22,23)24)26-10(21)7-4-1-5-6(2-4)25-9(20)8(5)7;13-11(14,15)10(12(16,17)18,2-27(21,22)23)26-9(20)5-3-1-4-7(24-3)6(5)8(19)25-4;13-11(14,15)10(12(16,17)18,26(22,23)24)5-25-9(21)7-4-2-1-3-6(7)8(19)20;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-3-1-2-4-7(6)18;12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7/h9-10H,4-8H2,1-3H3,(H,25,26,27);7-10,22H,1-6H2,(H,24,25,26);7-9H,1-6H2,(H,24,25,26);8-10H,1-7H2,(H,23,24,25);1-7H,8H2,(H,23,24,25);4-8H,1-3H2,(H,22,23,24);3-7H,1-2H2,(H,21,22,23);1-4H,5H2,(H,19,20)(H,22,23,24);1-4,18H,5H2,(H,20,21,22);1-5H,6H2,(H,19,20,21)/p-10
InChIKeySXTLWOUQVXFRMF-UHFFFAOYSA-D
MW4194.93 g/mol
LogP21.67
Rot. Bonds42

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 160967072) has the molecular formula C135H120F60O62S10-10 and a molecular weight of 4194.93 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID160967072
Molecular FormulaC135H120F60O62S10-10
Molecular Weight4194.93 g/mol
Exact Mass4192.25
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(C)(C)OC(=O)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(O)c1ccccc1C(=O)OCC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(C1)C(O)C(C3)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1C2CC3OC(=O)C1C3C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1C2CC3OC(=O)C1C3O2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc2ccccc2c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1O.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C16H22F6O7S.C15H18F6O6S.C15H16F6O6S.C15H18F6O5S.C15H10F6O5S.C13H12F6O7S.C12H10F6O8S.C12H8F6O7S.C11H8F6O6S.C11H8F6O5S/c1-13(2,3)28-11(23)9-6-4-5-7-10(9)12(24)29-14(15(17,18)19,16(20,21)22)8-30(25,26)27;2*16-14(17,18)13(15(19,20)21,6-28(24,25)26)27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;16-14(17,18)13(15(19,20)21,8-27(23,24)25)26-12(22)11-6-5-9-3-1-2-4-10(9)7-11;14-12(15,16)11(13(17,18)19,3-27(22,23)24)26-10(21)7-4-1-5-6(2-4)25-9(20)8(5)7;13-11(14,15)10(12(16,17)18,2-27(21,22)23)26-9(20)5-3-1-4-7(24-3)6(5)8(19)25-4;13-11(14,15)10(12(16,17)18,26(22,23)24)5-25-9(21)7-4-2-1-3-6(7)8(19)20;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-3-1-2-4-7(6)18;12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7/h9-10H,4-8H2,1-3H3,(H,25,26,27);7-10,22H,1-6H2,(H,24,25,26);7-9H,1-6H2,(H,24,25,26);8-10H,1-7H2,(H,23,24,25);1-7H,8H2,(H,23,24,25);4-8H,1-3H2,(H,22,23,24);3-7H,1-2H2,(H,21,22,23);1-4H,5H2,(H,19,20)(H,22,23,24);1-4,18H,5H2,(H,20,21,22);1-5H,6H2,(H,19,20,21)/p-10
InChIKeySXTLWOUQVXFRMF-UHFFFAOYSA-D
XLogP21.67
TPSA1017.96 Ų
H-Bond Donors3
H-Bond Acceptors61
Rotatable Bonds42
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004194.93
LogP ≤ 521.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1061

Analyze 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 160967072) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is CC(C)(C)OC(=O)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(O)c1ccccc1C(=O)OCC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(C1)C(O)C(C3)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1C2CC3OC(=O)C1C3C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1C2CC3OC(=O)C1C3O2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc2ccccc2c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1O.O=C1C2CC3CC1CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is SXTLWOUQVXFRMF-UHFFFAOYSA-D. The full InChI is InChI=1S/C16H22F6O7S.C15H18F6O6S.C15H16F6O6S.C15H18F6O5S.C15H10F6O5S.C13H12F6O7S.C12H10F6O8S.C12H8F6O7S.C11H8F6O6S.C11H8F6O5S/c1-13(2,3)28-11(23)9-6-4-5-7-10(9)12(24)29-14(15(17,18)19,16(20,21)22)8-30(25,26)27;2*16-14(17,18)13(15(19,20)21,6-28(24,25)26)27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12;16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;16-14(17,18)13(15(19,20)21,8-27(23,24)25)26-12(22)11-6-5-9-3-1-2-4-10(9)7-11;14-12(15,16)11(13(17,18)19,3-27(22,23)24)26-10(21)7-4-1-5-6(2-4)25-9(20)8(5)7;13-11(14,15)10(12(16,17)18,2-27(21,22)23)26-9(20)5-3-1-4-7(24-3)6(5)8(19)25-4;13-11(14,15)10(12(16,17)18,26(22,23)24)5-25-9(21)7-4-2-1-3-6(7)8(19)20;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-3-1-2-4-7(6)18;12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7/h9-10H,4-8H2,1-3H3,(H,25,26,27);7-10,22H,1-6H2,(H,24,25,26);7-9H,1-6H2,(H,24,25,26);8-10H,1-7H2,(H,23,24,25);1-7H,8H2,(H,23,24,25);4-8H,1-3H2,(H,22,23,24);3-7H,1-2H2,(H,21,22,23);1-4H,5H2,(H,19,20)(H,22,23,24);1-4,18H,5H2,(H,20,21,22);1-5H,6H2,(H,19,20,21)/p-10.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 4194.93 g/mol, XLogP of 21.67, 42 rotatable bonds, 3 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[(2-carboxybenzoyl)oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonate;3,3,3-trifluoro-2-(4-hydroxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-hydroxybenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(naphthalene-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 160967072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).