bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate

C91H103F18NO17S5+2 — CID 161257234

About bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate

bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate (PubChem CID 161257234) has the molecular formula C91H103F18NO17S5+2 and a molecular weight of 1985.11 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate
• PubChem CID: 161257234
• Molecular Formula: C91H103F18NO17S5+2
• Molecular Weight: 1985.11 g/mol
• Exact Mass: 1983.55
• IUPAC Name: bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate
• SMILES: CC(O)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.CC(O)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/2C22H22F3O2S.2C15H18F6O5S.C10H16N.C7H8O3S/c2*1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2*16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10/h2*2-10,12-15,19,26H,11,16H2,1H3;2*8-10H,1-7H2,(H,23,24,25);4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q2*+1;;;+1;/p-1
• InChIKey: SWHOORZETUDDFJ-UHFFFAOYSA-M
• XLogP: 20.39
• TPSA: 277.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1985.11
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate?

The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate (CID 161257234) is bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate.

What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate?

The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate is CC(O)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.CC(O)(COc1ccc([S+](c2ccccc2)C2C=CC=CC2)cc1)C(F)(F)F.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate?

The InChIKey is SWHOORZETUDDFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C22H22F3O2S.2C15H18F6O5S.C10H16N.C7H8O3S/c2*1-21(26,22(23,24)25)16-27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;2*16-14(17,18)13(15(19,20)21,7-27(23,24)25)26-11(22)12-4-8-1-9(5-12)3-10(2-8)6-12;1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10/h2*2-10,12-15,19,26H,11,16H2,1H3;2*8-10H,1-7H2,(H,23,24,25);4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q2*+1;;;+1;/p-1.

What are the key properties of bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate?

bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate has a molecular weight of 1985.11 g/mol, XLogP of 20.39, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid);benzyl(trimethyl)azanium;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate is sourced from PubChem (CID 161257234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).