3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate

C77H90F4N2O9S4 — CID 161498777

About 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate

3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 161498777) has the molecular formula C77H90F4N2O9S4 and a molecular weight of 1391.83 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 161498777
• Molecular Formula: C77H90F4N2O9S4
• Molecular Weight: 1391.83 g/mol
• Exact Mass: 1390.55
• IUPAC Name: 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=C(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(CN3CCCCC3)cc2)cc1.c1ccc2c(c1)Oc1ccccc1[S+]2c1ccc(CN2CCCCC2)cc1
• InChI: InChI=1S/C24H24NOS.C24H26NS.C15H24O3S.C14H18F4O5S/c1-6-16-25(17-7-1)18-19-12-14-20(15-13-19)27-23-10-4-2-8-21(23)26-22-9-3-5-11-24(22)27;1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)24-16-14-21(15-17-24)20-25-18-8-3-9-19-25;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-13(14(16,17)18,24(20,21)22)7-23-11(19)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-5,8-15H,1,6-7,16-18H2;1-2,4-7,10-17H,3,8-9,18-20H2;7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,20,21,22)/q2*+1;;/p-2
• InChIKey: WGOHBUZCRJHFGQ-UHFFFAOYSA-L
• XLogP: 18.12
• TPSA: 156.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.83
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 161498777) is 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate.

What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=C(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccc(CN3CCCCC3)cc2)cc1.c1ccc2c(c1)Oc1ccccc1[S+]2c1ccc(CN2CCCCC2)cc1.

What is the InChIKey of 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate?

The InChIKey is WGOHBUZCRJHFGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H24NOS.C24H26NS.C15H24O3S.C14H18F4O5S/c1-6-16-25(17-7-1)18-19-12-14-20(15-13-19)27-23-10-4-2-8-21(23)26-22-9-3-5-11-24(22)27;1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)24-16-14-21(15-17-24)20-25-18-8-3-9-19-25;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;15-13(14(16,17)18,24(20,21)22)7-23-11(19)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-5,8-15H,1,6-7,16-18H2;1-2,4-7,10-17H,3,8-9,18-20H2;7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,20,21,22)/q2*+1;;/p-2.

What are the key properties of 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate?

3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 1391.83 g/mol, XLogP of 18.12, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonate;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[(4-phenoxathiin-10-ium-10-ylphenyl)methyl]piperidine;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 161498777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).