2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium

C40H41F11O6S2 — CID 157082172

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium (PubChem CID 157082172) has the molecular formula C40H41F11O6S2 and a molecular weight of 890.87 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium
• PubChem CID: 157082172
• Molecular Formula: C40H41F11O6S2
• Molecular Weight: 890.87 g/mol
• Exact Mass: 890.22
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium
• SMILES: Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C27H24F9OS.C13H18F2O5S/c1-18-16-22(38(20-10-5-3-6-11-20)21-12-7-4-8-13-21)17-19(2)23(18)37-15-9-14-24(28,29)25(30,31)26(32,33)27(34,35)36;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h3-8,10-13,16-17H,9,14-15H2,1-2H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
• InChIKey: ADRFYYJOMKNNSJ-UHFFFAOYSA-M
• XLogP: 10.91
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.87
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium (CID 157082172) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium?

The InChIKey is ADRFYYJOMKNNSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24F9OS.C13H18F2O5S/c1-18-16-22(38(20-10-5-3-6-11-20)21-12-7-4-8-13-21)17-19(2)23(18)37-15-9-14-24(28,29)25(30,31)26(32,33)27(34,35)36;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h3-8,10-13,16-17H,9,14-15H2,1-2H3;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium has a molecular weight of 890.87 g/mol, XLogP of 10.91, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 157082172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).