bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate

C81H98F4O14S4 — CID 159026073

IUPACbis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/2C22H23S.C19H28F2O7S.C18H26F2O7S/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25/h2*4-17H,1-3H3;12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,3-10H2,1-2H3,(H,23,24,25)/q2*+1;;/p-2
InChIKeyJUHISGXLSVXLLB-UHFFFAOYSA-L
MW1499.92 g/mol
LogP17.74
Rot. Bonds20

About bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate

bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 159026073) has the molecular formula C81H98F4O14S4 and a molecular weight of 1499.92 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Namebis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
PubChem CID159026073
Molecular FormulaC81H98F4O14S4
Molecular Weight1499.92 g/mol
Exact Mass1498.58
IUPAC Namebis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/2C22H23S.C19H28F2O7S.C18H26F2O7S/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25/h2*4-17H,1-3H3;12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,3-10H2,1-2H3,(H,23,24,25)/q2*+1;;/p-2
InChIKeyJUHISGXLSVXLLB-UHFFFAOYSA-L
XLogP17.74
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.92
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (CID 159026073) is bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.
What is the InChIKey of bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is JUHISGXLSVXLLB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H23S.C19H28F2O7S.C18H26F2O7S/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25/h2*4-17H,1-3H3;12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,3-10H2,1-2H3,(H,23,24,25)/q2*+1;;/p-2.
What are the key properties of bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 1499.92 g/mol, XLogP of 17.74, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 159026073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).