bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate

C104H122F22O39S9-8 — CID 159971401

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (PubChem CID 159971401) has the molecular formula C104H122F22O39S9-8 and a molecular weight of 2702.64 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate.

Molecular Properties

• Compound Name: bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
• PubChem CID: 159971401
• Molecular Formula: C104H122F22O39S9-8
• Molecular Weight: 2702.64 g/mol
• Exact Mass: 2700.47
• IUPAC Name: bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
• SMILES: C.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=S(=O)(OCC(F)(F)S(=O)(=O)[O-])c1ccc2c(c1)oc1ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)OCc1ccc2ccccc2c1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C14H17F5O5S.C14H10F2O7S2.C13H10F4O4S.3C13H18F2O5S.C12H18F2O3S.C11H17F3O5S.CH4/c15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-14(16,25(19,20)21)8-22-24(17,18)9-5-6-11-10-3-1-2-4-12(10)23-13(11)7-9;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;/h7-10H,1-6H2,(H,21,22,23);1-7H,8H2,(H,19,20,21);1-7H,8H2,(H,18,19,20);3*8-10H,1-7H2,(H,17,18,19);8-10H,1-7H2,(H,15,16,17);8-9H,1-7H2,(H,16,17,18);1H4/p-8
• InChIKey: OEOZZWLGLWAXRG-UHFFFAOYSA-F
• XLogP: 19.33
• TPSA: 654.84 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2702.64
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (CID 159971401) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate.

What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is C.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=S(=O)(OCC(F)(F)S(=O)(=O)[O-])c1ccc2c(c1)oc1ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)OCc1ccc2ccccc2c1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

The InChIKey is OEOZZWLGLWAXRG-UHFFFAOYSA-F. The full InChI is InChI=1S/C14H17F5O5S.C14H10F2O7S2.C13H10F4O4S.3C13H18F2O5S.C12H18F2O3S.C11H17F3O5S.CH4/c15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-14(16,25(19,20)21)8-22-24(17,18)9-5-6-11-10-3-1-2-4-12(10)23-13(11)7-9;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;12-9(11(13,14)20(16,17)18)6-7-19-10(15)8-4-2-1-3-5-8;/h7-10H,1-6H2,(H,21,22,23);1-7H,8H2,(H,19,20,21);1-7H,8H2,(H,18,19,20);3*8-10H,1-7H2,(H,17,18,19);8-10H,1-7H2,(H,15,16,17);8-9H,1-7H2,(H,16,17,18);1H4/p-8.

What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate has a molecular weight of 2702.64 g/mol, XLogP of 19.33, 35 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-dibenzofuran-3-ylsulfonyloxy-1,1-difluoroethanesulfonate;methane;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is sourced from PubChem (CID 159971401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).