2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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

C132H187F20NO30S7-4 — CID 159665720

About 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 159665720) has the molecular formula C132H187F20NO30S7-4 and a molecular weight of 2872.35 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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: 159665720
• Molecular Formula: C132H187F20NO30S7-4
• Molecular Weight: 2872.35 g/mol
• Exact Mass: 2870.09
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)C(C)(F)F)CCC4(C)C3CCC12C.CC(F)(F)C(OC(=O)CCCC1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C)C(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(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)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C30H50F2O2.C27H35F5O5.C25H38.C16H26.C15H20F2O7S.C12H14F2O6S.C4H6F3O6S3.C3F6NO4S2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(34-27(33)30(6,31)32)14-16-28(21,4)26(23)15-17-29(24,25)5;1-24-10-9-16(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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;1-14(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/h19-26H,7-18H2,1-6H3;14-15,17-18,22-23H,4-13H2,1-3H3;17-18,20-22H,2-16H2,1H3;8-12H,1-7H3;9-11H,1-8H2,(H,20,21,22);6-8H,1-5H2,(H,17,18,19);1-2H3;/q;;;;;;2*-1/p-2
• InChIKey: MTJIQTZGEZYGOI-UHFFFAOYSA-L
• XLogP: 30.60
• TPSA: 498.98 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2872.35
LogP ≤ 5	30.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 159665720) is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)C(C)(F)F)CCC4(C)C3CCC12C.CC(F)(F)C(OC(=O)CCCC1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C)C(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(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)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 MTJIQTZGEZYGOI-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H50F2O2.C27H35F5O5.C25H38.C16H26.C15H20F2O7S.C12H14F2O6S.C4H6F3O6S3.C3F6NO4S2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(34-27(33)30(6,31)32)14-16-28(21,4)26(23)15-17-29(24,25)5;1-24-10-9-16(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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;1-14(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/h19-26H,7-18H2,1-6H3;14-15,17-18,22-23H,4-13H2,1-3H3;17-18,20-22H,2-16H2,1H3;8-12H,1-7H3;9-11H,1-8H2,(H,20,21,22);6-8H,1-5H2,(H,17,18,19);1-2H3;/q;;;;;;2*-1/p-2.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 2872.35 g/mol, XLogP of 30.60, 31 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 159665720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).