1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

C79H80F32NO29S9-5 — CID 160794233

IUPAC1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(C)c1cc(C(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F)c(C(C)C)c1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1OC(c3ccccc3)(c3ccccc3)OC21.O=S(=O)([O-])C(F)(F)F.O=S1(=O)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C22H20F4O5S.C19H26F6O3S.C14H20F2O2.C13H8F4O6S2.C7H9F6NO7S3.C3HF7O3S.CHF3O3S/c23-21(24,22(25,26)32(27,28)29)17-12-13-11-16(17)19-18(13)30-20(31-19,14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-10(2)13-8-14(11(3)4)16(15(9-13)12(5)6)28-29(26,27)19(24,25)18(22,23)17(7,20)21;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-24(18,19)7-4-2-6(3-5-7)23-12-8(14)10(16)13(25(20,21)22)11(17)9(12)15;8-5(9,7(12,13)24(19,20)21)6(10,11)23(17,18)14-1-3-22(15,16)4-2-14;4-1(5,2(6,7)8)3(9,10)14(11,12)13;2-1(3,4)8(5,6)7/h1-10,13,16-19H,11-12H2,(H,27,28,29);8-12H,1-7H3;9-11H,2-8H2,1H3;2-5H,1H3,(H,20,21,22);1-4H2,(H,19,20,21);(H,11,12,13);(H,5,6,7)/p-5
InChIKeySCFMMPFTKNADOS-UHFFFAOYSA-I
MW2404.03 g/mol
LogP17.42
Rot. Bonds27

About 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (PubChem CID 160794233) has the molecular formula C79H80F32NO29S9-5 and a molecular weight of 2404.03 g/mol. Its IUPAC name is 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
PubChem CID160794233
Molecular FormulaC79H80F32NO29S9-5
Molecular Weight2404.03 g/mol
Exact Mass2402.18
IUPAC Name1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(C)c1cc(C(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F)c(C(C)C)c1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1OC(c3ccccc3)(c3ccccc3)OC21.O=S(=O)([O-])C(F)(F)F.O=S1(=O)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C22H20F4O5S.C19H26F6O3S.C14H20F2O2.C13H8F4O6S2.C7H9F6NO7S3.C3HF7O3S.CHF3O3S/c23-21(24,22(25,26)32(27,28)29)17-12-13-11-16(17)19-18(13)30-20(31-19,14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-10(2)13-8-14(11(3)4)16(15(9-13)12(5)6)28-29(26,27)19(24,25)18(22,23)17(7,20)21;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-24(18,19)7-4-2-6(3-5-7)23-12-8(14)10(16)13(25(20,21)22)11(17)9(12)15;8-5(9,7(12,13)24(19,20)21)6(10,11)23(17,18)14-1-3-22(15,16)4-2-14;4-1(5,2(6,7)8)3(9,10)14(11,12)13;2-1(3,4)8(5,6)7/h1-10,13,16-19H,11-12H2,(H,27,28,29);8-12H,1-7H3;9-11H,2-8H2,1H3;2-5H,1H3,(H,20,21,22);1-4H2,(H,19,20,21);(H,11,12,13);(H,5,6,7)/p-5
InChIKeySCFMMPFTKNADOS-UHFFFAOYSA-I
XLogP17.42
TPSA489.02 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002404.03
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The IUPAC name of 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (CID 160794233) is 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.
What is the SMILES notation for 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The canonical SMILES for 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is CC(C)c1cc(C(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F)c(C(C)C)c1.CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1OC(c3ccccc3)(c3ccccc3)OC21.O=S(=O)([O-])C(F)(F)F.O=S1(=O)CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])CC1.
What is the InChIKey of 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The InChIKey is SCFMMPFTKNADOS-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H20F4O5S.C19H26F6O3S.C14H20F2O2.C13H8F4O6S2.C7H9F6NO7S3.C3HF7O3S.CHF3O3S/c23-21(24,22(25,26)32(27,28)29)17-12-13-11-16(17)19-18(13)30-20(31-19,14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-10(2)13-8-14(11(3)4)16(15(9-13)12(5)6)28-29(26,27)19(24,25)18(22,23)17(7,20)21;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14;1-24(18,19)7-4-2-6(3-5-7)23-12-8(14)10(16)13(25(20,21)22)11(17)9(12)15;8-5(9,7(12,13)24(19,20)21)6(10,11)23(17,18)14-1-3-22(15,16)4-2-14;4-1(5,2(6,7)8)3(9,10)14(11,12)13;2-1(3,4)8(5,6)7/h1-10,13,16-19H,11-12H2,(H,27,28,29);8-12H,1-7H3;9-11H,2-8H2,1H3;2-5H,1H3,(H,20,21,22);1-4H2,(H,19,20,21);(H,11,12,13);(H,5,6,7)/p-5.
What are the key properties of 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate has a molecular weight of 2404.03 g/mol, XLogP of 17.42, 27 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3,3-difluorobutanoate;3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4,4-diphenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonate;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;2,3,5,6-tetrafluoro-4-(4-methylsulfonylphenoxy)benzenesulfonate;trifluoromethanesulfonate;[2,4,6-tri(propan-2-yl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 160794233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).