2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene

C63H90F12NO16S6-3 — CID 164997255

About 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene

2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene (PubChem CID 164997255) has the molecular formula C63H90F12NO16S6-3 and a molecular weight of 1537.78 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene
• PubChem CID: 164997255
• Molecular Formula: C63H90F12NO16S6-3
• Molecular Weight: 1537.78 g/mol
• Exact Mass: 1536.44
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene
• SMILES: 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(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C25H38.C16H26.C15H21F3O6S.C4H6F3O6S3.C3F6NO4S2/c1-19-24(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;16-12(15(17,18)25(20,21)22)23-1-2-24-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;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/h17-18,20-22H,2-16H2,1H3;8-12H,1-7H3;9-12H,1-8H2,(H,20,21,22);1-2H3;/q;;;2*-1/p-1
• InChIKey: HSQXFLQBWHSFRP-UHFFFAOYSA-M
• XLogP: 16.01
• TPSA: 277.53 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.78
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene (CID 164997255) is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene.

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene is 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(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)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]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene?

The InChIKey is HSQXFLQBWHSFRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38.C16H26.C15H21F3O6S.C4H6F3O6S3.C3F6NO4S2/c1-19-24(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;16-12(15(17,18)25(20,21)22)23-1-2-24-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;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/h17-18,20-22H,2-16H2,1H3;8-12H,1-7H3;9-12H,1-8H2,(H,20,21,22);1-2H3;/q;;;2*-1/p-1.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene?

2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene has a molecular weight of 1537.78 g/mol, XLogP of 16.01, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1,2-trifluoroethanesulfonate;bis(methylsulfonyl)methylsulfonyl-trifluoromethane;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;1,3,5-tricyclohexyl-2-methylbenzene is sourced from PubChem (CID 164997255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).