2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C141H182F15NO36S11 — CID 161061966

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 161061966) has the molecular formula C141H182F15NO36S11 and a molecular weight of 3104.68 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• PubChem CID: 161061966
• Molecular Formula: C141H182F15NO36S11
• Molecular Weight: 3104.68 g/mol
• Exact Mass: 3101.91
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• SMILES: CC12CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(CC1=O)C2(C)C.COc1ccc(-c2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.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(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1c2ccccc2CCC1[S+]1CCOCC1.O=C1c2ccccc2CCC1[S+]1CCOCC1.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
• InChI: InChI=1S/C23H29O3S.2C17H25O2S.C14H17F5O5S.2C14H17O2S.C13H18F2O6S.2C13H18F2O5S.C3H2F4NO4S2/c1-23(2,3)22(27-15-13-26-14-16-27)21(24)19-7-5-17(6-8-19)18-9-11-20(25-4)12-10-18;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;15-13(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;2*15-14-12-4-2-1-3-11(12)5-6-13(14)17-9-7-16-8-10-17;1-10(2)11(3)4-5-12(10,6-8(11)16)9(17)21-7-13(14,15)22(18,19)20;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;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h5-12,22H,13-16H2,1-4H3;2*5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);2*1-4,13H,5-10H2;4-7H2,1-3H3,(H,18,19,20);2*8-10H,1-7H2,(H,17,18,19);1H2/q3*+1;;2*+1;;;;-1/p-4
• InChIKey: UDNAXTKAZSODQK-UHFFFAOYSA-J
• XLogP: 23.05
• TPSA: 574.18 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3104.68
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 161061966) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CC12CCC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(CC1=O)C2(C)C.COc1ccc(-c2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.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(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1c2ccccc2CCC1[S+]1CCOCC1.O=C1c2ccccc2CCC1[S+]1CCOCC1.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The InChIKey is UDNAXTKAZSODQK-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H29O3S.2C17H25O2S.C14H17F5O5S.2C14H17O2S.C13H18F2O6S.2C13H18F2O5S.C3H2F4NO4S2/c1-23(2,3)22(27-15-13-26-14-16-27)21(24)19-7-5-17(6-8-19)18-9-11-20(25-4)12-10-18;2*1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;15-13(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;2*15-14-12-4-2-1-3-11(12)5-6-13(14)17-9-7-16-8-10-17;1-10(2)11(3)4-5-12(10,6-8(11)16)9(17)21-7-13(14,15)22(18,19)20;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;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h5-12,22H,13-16H2,1-4H3;2*5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);2*1-4,13H,5-10H2;4-7H2,1-3H3,(H,18,19,20);2*8-10H,1-7H2,(H,17,18,19);1H2/q3*+1;;2*+1;;;;-1/p-4.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 3104.68 g/mol, XLogP of 23.05, 29 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 161061966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).