1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)

C139H174F5O9S5+3 — CID 157382617

About 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)

1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) (PubChem CID 157382617) has the molecular formula C139H174F5O9S5+3 and a molecular weight of 2244.24 g/mol. Its IUPAC name is 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
• PubChem CID: 157382617
• Molecular Formula: C139H174F5O9S5+3
• Molecular Weight: 2244.24 g/mol
• Exact Mass: 2242.17
• IUPAC Name: 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
• SMILES: CC(F)(F)CCC12CC3CC(CC(C3)C1)C2.CC(F)CCC12CC3CC(CC(C3)C1)C2.CCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H36O3S.C19H17OS.2C18H15S.C17H25O3S.C15H22F2O2.C14H22F2.C14H23F/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;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;1-2-15(16,17)9-19-13(18)14-6-10-3-11(7-14)5-12(4-10)8-14;1-13(15,16)2-3-14-7-10-4-11(8-14)6-12(5-10)9-14;1-10(15)2-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h16-20H,1-15H2,(H,25,26,27);2-15H,1H3;2*1-15H;5-8,16H,9-12H2,1-4H3;10-12H,2-9H2,1H3;10-12H,2-9H2,1H3;10-13H,2-9H2,1H3/q;4*+1;;;/p-1
• InChIKey: BLBGCAQJMAPALB-UHFFFAOYSA-M
• XLogP: 36.80
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2244.24
LogP ≤ 5	36.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?

The IUPAC name of 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) (CID 157382617) is 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) is CC(F)(F)CCC12CC3CC(CC(C3)C1)C2.CC(F)CCC12CC3CC(CC(C3)C1)C2.CCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?

The InChIKey is BLBGCAQJMAPALB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O3S.C19H17OS.2C18H15S.C17H25O3S.C15H22F2O2.C14H22F2.C14H23F/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;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;1-2-15(16,17)9-19-13(18)14-6-10-3-11(7-14)5-12(4-10)8-14;1-13(15,16)2-3-14-7-10-4-11(8-14)6-12(5-10)9-14;1-10(15)2-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h16-20H,1-15H2,(H,25,26,27);2-15H,1H3;2*1-15H;5-8,16H,9-12H2,1-4H3;10-12H,2-9H2,1H3;10-12H,2-9H2,1H3;10-13H,2-9H2,1H3/q;4*+1;;;/p-1.

What are the key properties of 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)?

1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) has a molecular weight of 2244.24 g/mol, XLogP of 36.80, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 157382617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).