2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium)

C130H144F13O23S8+ — CID 159939891

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium) (PubChem CID 159939891) has the molecular formula C130H144F13O23S8+ and a molecular weight of 2578.07 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium)
• PubChem CID: 159939891
• Molecular Formula: C130H144F13O23S8+
• Molecular Weight: 2578.07 g/mol
• Exact Mass: 2575.77
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium)
• SMILES: CC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)CCC(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H38F2O8S.3C18H15S.C17H21O2S.2C14H19F3O5S.C4H5F5O3S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;2*15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;5-3(6,7)1-2-4(8,9)13(10,11)12/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);3*1-15H;2-3,6-9H,4-5,10-13H2,1H3;2*8-11H,1-7H2,(H,19,20,21);1-2H2,(H,10,11,12)/q;4*+1;;;/p-3/t14?,15?,16-,18+,19-,20-,24-,25-,26+;;;;;;;/m0......./s1
• InChIKey: OASYCASGVIDOEU-FZCVHEMASA-K
• XLogP: 28.29
• TPSA: 374.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2578.07
LogP ≤ 5	28.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium) (CID 159939891) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium) is CC(CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)CCC(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium)?

The InChIKey is OASYCASGVIDOEU-FZCVHEMASA-K. The full InChI is InChI=1S/C27H38F2O8S.3C18H15S.C17H21O2S.2C14H19F3O5S.C4H5F5O3S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;2*15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;5-3(6,7)1-2-4(8,9)13(10,11)12/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);3*1-15H;2-3,6-9H,4-5,10-13H2,1H3;2*8-11H,1-7H2,(H,19,20,21);1-2H2,(H,10,11,12)/q;4*+1;;;/p-3/t14?,15?,16-,18+,19-,20-,24-,25-,26+;;;;;;;/m0......./s1.

What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium) has a molecular weight of 2578.07 g/mol, XLogP of 28.29, 32 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonic acid;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,4,4,4-pentafluorobutane-1-sulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 159939891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).