bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)

C60H63F6IO10S4 — CID 158351094

IUPACbis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COC(=O)c1ccccc1Sc1ccccc1.COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25O2S.C20H26I.C14H12O2S.2CHF3O3S/c1-24(2,3)18-14-16-20(17-15-18)27(19-10-6-5-7-11-19)22-13-9-8-12-21(22)23(25)26-4;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11;2*2-1(3,4)8(5,6)7/h5-17H,1-4H3;7-14H,1-6H3;2-10H,1H3;2*(H,5,6,7)/q2*+1;;;/p-2
InChIKeyGSIFDKVNKQJSDE-UHFFFAOYSA-L
MW1313.31 g/mol
LogP12.00
Rot. Bonds9

About bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)

bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate) (PubChem CID 158351094) has the molecular formula C60H63F6IO10S4 and a molecular weight of 1313.31 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)
PubChem CID158351094
Molecular FormulaC60H63F6IO10S4
Molecular Weight1313.31 g/mol
Exact Mass1312.23
IUPAC Namebis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COC(=O)c1ccccc1Sc1ccccc1.COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25O2S.C20H26I.C14H12O2S.2CHF3O3S/c1-24(2,3)18-14-16-20(17-15-18)27(19-10-6-5-7-11-19)22-13-9-8-12-21(22)23(25)26-4;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11;2*2-1(3,4)8(5,6)7/h5-17H,1-4H3;7-14H,1-6H3;2-10H,1H3;2*(H,5,6,7)/q2*+1;;;/p-2
InChIKeyGSIFDKVNKQJSDE-UHFFFAOYSA-L
XLogP12.00
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.31
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate) (CID 158351094) is bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate) is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.COC(=O)c1ccccc1Sc1ccccc1.COC(=O)c1ccccc1[S+](c1ccccc1)c1ccc(C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)?
The InChIKey is GSIFDKVNKQJSDE-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H25O2S.C20H26I.C14H12O2S.2CHF3O3S/c1-24(2,3)18-14-16-20(17-15-18)27(19-10-6-5-7-11-19)22-13-9-8-12-21(22)23(25)26-4;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-16-14(15)12-9-5-6-10-13(12)17-11-7-3-2-4-8-11;2*2-1(3,4)8(5,6)7/h5-17H,1-4H3;7-14H,1-6H3;2-10H,1H3;2*(H,5,6,7)/q2*+1;;;/p-2.
What are the key properties of bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate)?
bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate) has a molecular weight of 1313.31 g/mol, XLogP of 12.00, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-(2-methoxycarbonylphenyl)-phenylsulfanium;methyl 2-phenylsulfanylbenzoate;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158351094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).