2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)

C164H200F19O22S6+5 — CID 162145713

About 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)

2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) (PubChem CID 162145713) has the molecular formula C164H200F19O22S6+5 and a molecular weight of 3076.75 g/mol. Its IUPAC name is 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)
• PubChem CID: 162145713
• Molecular Formula: C164H200F19O22S6+5
• Molecular Weight: 3076.75 g/mol
• Exact Mass: 3074.25
• IUPAC Name: 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)
• SMILES: C.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.C[C@]12CCC(=O)C[C@H]1CC(=O)C1[C@H]2CC(=O)[C@]2(C)[C@@H](CCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC[C@H]12.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H33F5O8S.2C18H15S.C17H25O3S.2C15H19F5O2.C14H20F2O3.C14H20F2O2.C14H14OS.C12H15OS.CH4/c1-23-9-8-15(32)10-14(23)11-18(33)21-16-7-6-13(24(16,2)19(34)12-17(21)23)4-3-5-20(35)39-22(25(27,28)29)26(30,31)40(36,37)38;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h13-14,16-17,21-22H,3-12H2,1-2H3,(H,36,37,38);2*1-15H;5-8,16H,9-12H2,1-4H3;2*8-11H,2-7H2,1H3;9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;1-2,5-8H,3-4,9-10H2;1-3,6-7H,4-5,8-10H2;1H4/q;3*+1;;;;;;+1;/p+1/t13-,14-,16+,17+,21?,22?,23-,24+;;;;;;;;;;/m0........../s1
• InChIKey: ZKNGDQLDOOIOIX-YJOBSHJWSA-O
• XLogP: 38.02
• TPSA: 330.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3076.75
LogP ≤ 5	38.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)?

The IUPAC name of 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) (CID 162145713) is 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium).

What is the SMILES notation for 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)?

The canonical SMILES for 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) is C.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.C[C@]12CCC(=O)C[C@H]1CC(=O)C1[C@H]2CC(=O)[C@]2(C)[C@@H](CCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC[C@H]12.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)?

The InChIKey is ZKNGDQLDOOIOIX-YJOBSHJWSA-O. The full InChI is InChI=1S/C26H33F5O8S.2C18H15S.C17H25O3S.2C15H19F5O2.C14H20F2O3.C14H20F2O2.C14H14OS.C12H15OS.CH4/c1-23-9-8-15(32)10-14(23)11-18(33)21-16-7-6-13(24(16,2)19(34)12-17(21)23)4-3-5-20(35)39-22(25(27,28)29)26(30,31)40(36,37)38;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h13-14,16-17,21-22H,3-12H2,1-2H3,(H,36,37,38);2*1-15H;5-8,16H,9-12H2,1-4H3;2*8-11H,2-7H2,1H3;9-10,18H,2-8H2,1H3;9-11H,2-8H2,1H3;1-2,5-8H,3-4,9-10H2;1-3,6-7H,4-5,8-10H2;1H4/q;3*+1;;;;;;+1;/p+1/t13-,14-,16+,17+,21?,22?,23-,24+;;;;;;;;;;/m0........../s1.

What are the key properties of 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)?

2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) has a molecular weight of 3076.75 g/mol, XLogP of 38.02, 33 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropyl adamantane-1-carboxylate;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) is sourced from PubChem (CID 162145713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).