1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate

C111H122F21N2O19S10+3 — CID 159316209

About 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate

1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 159316209) has the molecular formula C111H122F21N2O19S10+3 and a molecular weight of 2507.82 g/mol. Its IUPAC name is 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

• Compound Name: 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate
• PubChem CID: 159316209
• Molecular Formula: C111H122F21N2O19S10+3
• Molecular Weight: 2507.82 g/mol
• Exact Mass: 2505.55
• IUPAC Name: 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2.CC(F)(F)CC12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)Oc1ccc([S+]2CCOCC2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F
• InChI: InChI=1S/C21H15F5O4S2.C20H18F9NO6S3.C19H17S.C14H21OS.C13H18F2O2.C13H20F2.C11H13F3NO6S3/c22-20(23,24)19(21(25,26)32(27,28)29)30-15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17;21-17(22,19(25,26)27)18(23,24)20(28,29)38(31,32)30-39(33,34)36-10-9-35-15-7-8-16(37-11-3-4-12-37)14-6-2-1-5-13(14)15;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-12(14,15)11(16)17-13-5-8-2-9(6-13)4-10(3-8)7-13;1-12(14,15)8-13-5-9-2-10(6-13)4-11(3-9)7-13;12-11(13,14)23(16,17)15-24(18,19)21-9-1-3-10(4-2-9)22-7-5-20-6-8-22/h1-14,19H;1-2,5-8H,3-4,9-12H2;2-15H,1H3;4-7H,8-11H2,1-3H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;1-4,15H,5-8H2/q;;2*+1;;;+1
• InChIKey: LDDYUSXRYYKFMT-UHFFFAOYSA-N
• XLogP: 26.85
• TPSA: 301.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2507.82
LogP ≤ 5	26.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate?

The IUPAC name of 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate (CID 159316209) is 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate.

What is the SMILES notation for 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate?

The canonical SMILES for 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2.CC(F)(F)CC12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(NS(=O)(=O)C(F)(F)F)Oc1ccc([S+]2CCOCC2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)F.

What is the InChIKey of 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate?

The InChIKey is LDDYUSXRYYKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5O4S2.C20H18F9NO6S3.C19H17S.C14H21OS.C13H18F2O2.C13H20F2.C11H13F3NO6S3/c22-20(23,24)19(21(25,26)32(27,28)29)30-15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17;21-17(22,19(25,26)27)18(23,24)20(28,29)38(31,32)30-39(33,34)36-10-9-35-15-7-8-16(37-11-3-4-12-37)14-6-2-1-5-13(14)15;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;1-12(14,15)11(16)17-13-5-8-2-9(6-13)4-10(3-8)7-13;1-12(14,15)8-13-5-9-2-10(6-13)4-11(3-9)7-13;12-11(13,14)23(16,17)15-24(18,19)21-9-1-3-10(4-2-9)22-7-5-20-6-8-22/h1-14,19H;1-2,5-8H,3-4,9-12H2;2-15H,1H3;4-7H,8-11H2,1-3H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;1-4,15H,5-8H2/q;;2*+1;;;+1.

What are the key properties of 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate?

1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 2507.82 g/mol, XLogP of 26.85, 31 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 2,2-difluoropropanoate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;1-(2,2-difluoropropyl)adamantane;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl]azanide;[4-(1,4-oxathian-4-ium-4-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 159316209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).