2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid

C105H139F12NO21S6 — CID 158020786

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid (PubChem CID 158020786) has the molecular formula C105H139F12NO21S6 and a molecular weight of 2171.63 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid
• PubChem CID: 158020786
• Molecular Formula: C105H139F12NO21S6
• Molecular Weight: 2171.63 g/mol
• Exact Mass: 2169.80
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid
• SMILES: CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.Cc1c(C2CCCCC2)cc(C(C)C)cc1C1CCCCC1.Cc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C22H34.2C17H22O4S.C16H20O3S.C13H19F6NO2S.C13H18F2O5S.C7H4F4O3S/c1-16(2)20-14-21(18-10-6-4-7-11-18)17(3)22(15-20)19-12-8-5-9-13-19;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-2-3(8)5(10)7(15(12,13)14)6(11)4(2)9/h14-16,18-19H,4-13H2,1-3H3;2*1-4,12-14H,5-11H2,(H,18,19,20);1-4,11-13H,5-10H2,(H,17,18,19);9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);1H3,(H,12,13,14)
• InChIKey: FGAPBTMDQMHTTE-UHFFFAOYSA-N
• XLogP: 25.41
• TPSA: 353.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.63
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid (CID 158020786) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.Cc1c(C2CCCCC2)cc(C(C)C)cc1C1CCCCC1.Cc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid?

The InChIKey is FGAPBTMDQMHTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34.2C17H22O4S.C16H20O3S.C13H19F6NO2S.C13H18F2O5S.C7H4F4O3S/c1-16(2)20-14-21(18-10-6-4-7-11-18)17(3)22(15-20)19-12-8-5-9-13-19;18-22(19,20)16-3-1-15(2-4-16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-2-3(8)5(10)7(15(12,13)14)6(11)4(2)9/h14-16,18-19H,4-13H2,1-3H3;2*1-4,12-14H,5-11H2,(H,18,19,20);1-4,11-13H,5-10H2,(H,17,18,19);9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);1H3,(H,12,13,14).

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid has a molecular weight of 2171.63 g/mol, XLogP of 25.41, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;4-(1-adamantyl)benzenesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;1,3-dicyclohexyl-2-methyl-5-propan-2-ylbenzene;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,5,6-tetrafluoro-4-methylbenzenesulfonic acid is sourced from PubChem (CID 158020786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).