1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium)

C140H170F11NO15S7+2 — CID 161332834

About 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium)

1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium) (PubChem CID 161332834) has the molecular formula C140H170F11NO15S7+2 and a molecular weight of 2540.34 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium)
• PubChem CID: 161332834
• Molecular Formula: C140H170F11NO15S7+2
• Molecular Weight: 2540.34 g/mol
• Exact Mass: 2538.04
• IUPAC Name: 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium)
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)C(C)(F)F)CCC4(C)C3CCC12C.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.O=C1C2CC3CC1CC(C(=O)CC(F)C(F)F)(C3)C2.O=S(=O)([O-])CF.O=S1(=O)CCCS(=O)(=O)[N-]1.OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C30H50F2O2.C21H27OS.C20H19OS.2C18H15S.C15H19F5O2.C14H17F3O2.C3H6NO4S2.CH3FO3S/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(34-27(33)30(6,31)32)14-16-28(21,4)26(23)15-17-29(24,25)5;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;21-16-15-17-11-13-20(14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;15-10(13(16)17)3-11(18)14-4-7-1-8(5-14)12(19)9(2-7)6-14;5-9(6)2-1-3-10(7,8)4-9;2-1-6(3,4)5/h19-26H,7-18H2,1-6H3;4-5,10-13,17H,1-3,6-9,14-16H2;1-14,21H,15-16H2;2*1-15H;8-11H,2-7H2,1H3;7-10,13H,1-6H2;1-3H2;1H2,(H,3,4,5)/q;4*+1;;;-1;/p-1
• InChIKey: VLQMAAMGVFUPFV-UHFFFAOYSA-M
• XLogP: 34.28
• TPSA: 255.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2540.34
LogP ≤ 5	34.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium)?

The IUPAC name of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium) (CID 161332834) is 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium).

What is the SMILES notation for 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium)?

The canonical SMILES for 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium) is CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)C(C)(F)F)CCC4(C)C3CCC12C.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.O=C1C2CC3CC1CC(C(=O)CC(F)C(F)F)(C3)C2.O=S(=O)([O-])CF.O=S1(=O)CCCS(=O)(=O)[N-]1.OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium)?

The InChIKey is VLQMAAMGVFUPFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H50F2O2.C21H27OS.C20H19OS.2C18H15S.C15H19F5O2.C14H17F3O2.C3H6NO4S2.CH3FO3S/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(34-27(33)30(6,31)32)14-16-28(21,4)26(23)15-17-29(24,25)5;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;21-16-15-17-11-13-20(14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;15-10(13(16)17)3-11(18)14-4-7-1-8(5-14)12(19)9(2-7)6-14;5-9(6)2-1-3-10(7,8)4-9;2-1-6(3,4)5/h19-26H,7-18H2,1-6H3;4-5,10-13,17H,1-3,6-9,14-16H2;1-14,21H,15-16H2;2*1-15H;8-11H,2-7H2,1H3;7-10,13H,1-6H2;1-3H2;1H2,(H,3,4,5)/q;4*+1;;;-1;/p-1.

What are the key properties of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium)?

1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium) has a molecular weight of 2540.34 g/mol, XLogP of 34.28, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-difluoropropanoate;fluoromethanesulfonate;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;5-(3,4,4-trifluorobutanoyl)adamantan-2-one;bis(triphenylsulfanium) is sourced from PubChem (CID 161332834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).