bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C93H117F5IO8S2+ — CID 157157000

IUPACbis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CC(OCC(C)(F)F)C(=O)[O-].CCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H27S.C22H23S.C20H26I.C17H28O2.C6H10F2O3.C4H5F3O3/c1-18-6-12-21(13-7-18)25(22-14-8-19(2)9-15-22)23-16-10-20(11-17-23)24(3,4)5;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;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-15(11(2)3)19-16(18)17-8-12-5-13(9-17)7-14(6-12)10-17;1-4(5(9)10)11-3-6(2,7)8;1-3(10,2(8)9)4(5,6)7/h6-17H,1-5H3;4-17H,1-3H3;7-14H,1-6H3;11-15H,4-10H2,1-3H3;4H,3H2,1-2H3,(H,9,10);10H,1H3,(H,8,9)/q3*+1;;;/p-2
InChIKeyALXUDDFYYUPAKG-UHFFFAOYSA-L
MW1648.98 g/mol
LogP18.21
Rot. Bonds17

About bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 157157000) has the molecular formula C93H117F5IO8S2+ and a molecular weight of 1648.98 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
PubChem CID157157000
Molecular FormulaC93H117F5IO8S2+
Molecular Weight1648.98 g/mol
Exact Mass1647.71
IUPAC Namebis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CC(OCC(C)(F)F)C(=O)[O-].CCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H27S.C22H23S.C20H26I.C17H28O2.C6H10F2O3.C4H5F3O3/c1-18-6-12-21(13-7-18)25(22-14-8-19(2)9-15-22)23-16-10-20(11-17-23)24(3,4)5;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;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-15(11(2)3)19-16(18)17-8-12-5-13(9-17)7-14(6-12)10-17;1-4(5(9)10)11-3-6(2,7)8;1-3(10,2(8)9)4(5,6)7/h6-17H,1-5H3;4-17H,1-3H3;7-14H,1-6H3;11-15H,4-10H2,1-3H3;4H,3H2,1-2H3,(H,9,10);10H,1H3,(H,8,9)/q3*+1;;;/p-2
InChIKeyALXUDDFYYUPAKG-UHFFFAOYSA-L
XLogP18.21
TPSA136.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001648.98
LogP ≤ 518.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 157157000) is bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.CC(OCC(C)(F)F)C(=O)[O-].CCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is ALXUDDFYYUPAKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H27S.C22H23S.C20H26I.C17H28O2.C6H10F2O3.C4H5F3O3/c1-18-6-12-21(13-7-18)25(22-14-8-19(2)9-15-22)23-16-10-20(11-17-23)24(3,4)5;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;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-15(11(2)3)19-16(18)17-8-12-5-13(9-17)7-14(6-12)10-17;1-4(5(9)10)11-3-6(2,7)8;1-3(10,2(8)9)4(5,6)7/h6-17H,1-5H3;4-17H,1-3H3;7-14H,1-6H3;11-15H,4-10H2,1-3H3;4H,3H2,1-2H3,(H,9,10);10H,1H3,(H,8,9)/q3*+1;;;/p-2.
What are the key properties of bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 1648.98 g/mol, XLogP of 18.21, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-difluoropropoxy)propanoate;2-methylpentan-3-yl adamantane-1-carboxylate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 157157000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).