2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene

C123H168F27N2O37S10-3 — CID 163449263

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene (PubChem CID 163449263) has the molecular formula C123H168F27N2O37S10-3 and a molecular weight of 3100.29 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene
• PubChem CID: 163449263
• Molecular Formula: C123H168F27N2O37S10-3
• Molecular Weight: 3100.29 g/mol
• Exact Mass: 3097.81
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene
• SMILES: CC(F)(F)C(OC(=O)CCCC1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C)C(F)(F)F.CCC(F)(F)CS(=O)(=O)NS(=O)(=O)CC(F)(F)CC(F)(F)F.CS(=O)(=O)[C-](S(C)(=O)=O)S(=O)(=O)C(F)(F)F.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S1(=O)[NH2+]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C27H35F5O5.C25H38.C16H26.C15H20F2O7S.C13H18F2O5S.C12H14F2O6S.C8H12F7NO4S2.C4H6F3O6S3.C3HF6NO4S2/c1-24-10-9-16(33)11-15(24)12-19(34)22-17-8-7-14(25(17,2)20(35)13-18(22)24)5-4-6-21(36)37-23(26(3,28)29)27(30,31)32;1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;1-2-6(9,10)4-21(17,18)16-22(19,20)5-7(11,12)3-8(13,14)15;1-14(8,9)3(15(2,10)11)16(12,13)4(5,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h14-15,17-18,22-23H,4-13H2,1-3H3;17-18,20-22H,2-16H2,1H3;8-12H,1-7H3;9-11H,1-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);16H,2-5H2,1H3;1-2H3;10H/q;;;;;;;-1;/p-2
• InChIKey: BFFIUNNTOMTXTF-UHFFFAOYSA-L
• XLogP: 23.87
• TPSA: 639.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 36
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3100.29
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene (CID 163449263) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene is CC(F)(F)C(OC(=O)CCCC1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C)C(F)(F)F.CCC(F)(F)CS(=O)(=O)NS(=O)(=O)CC(F)(F)CC(F)(F)F.CS(=O)(=O)[C-](S(C)(=O)=O)S(=O)(=O)C(F)(F)F.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S1(=O)[NH2+]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene?

The InChIKey is BFFIUNNTOMTXTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H35F5O5.C25H38.C16H26.C15H20F2O7S.C13H18F2O5S.C12H14F2O6S.C8H12F7NO4S2.C4H6F3O6S3.C3HF6NO4S2/c1-24-10-9-16(33)11-15(24)12-19(34)22-17-8-7-14(25(17,2)20(35)13-18(22)24)5-4-6-21(36)37-23(26(3,28)29)27(30,31)32;1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;1-2-6(9,10)4-21(17,18)16-22(19,20)5-7(11,12)3-8(13,14)15;1-14(8,9)3(15(2,10)11)16(12,13)4(5,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h14-15,17-18,22-23H,4-13H2,1-3H3;17-18,20-22H,2-16H2,1H3;8-12H,1-7H3;9-11H,1-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);16H,2-5H2,1H3;1-2H3;10H/q;;;;;;;-1;/p-2.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene has a molecular weight of 3100.29 g/mol, XLogP of 23.87, 36 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;N-(2,2-difluorobutylsulfonyl)-2,2,4,4,4-pentafluorobutane-1-sulfonamide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinan-2-ium 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,1,1,3,3-pentafluorobutan-2-yl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)butanoate;1,3,5-tricyclohexyl-2-methylbenzene is sourced from PubChem (CID 163449263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).