[4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid

C34H27F6IO7S3 — CID 173141243

IUPAC[4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(Oc3ccc(-c4ccccc4I)cc3)cc2)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H26IOS.2CHF3O3S/c1-23-7-17-28(18-8-23)35(29-19-9-24(2)10-20-29)30-21-15-27(16-22-30)34-26-13-11-25(12-14-26)31-5-3-4-6-32(31)33;2*2-1(3,4)8(5,6)7/h3-22H,1-2H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyRGOSJVVGXLFIBI-UHFFFAOYSA-M
MW884.68 g/mol
LogP9.91
Rot. Bonds6

About [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid

[4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 173141243) has the molecular formula C34H27F6IO7S3 and a molecular weight of 884.68 g/mol. Its IUPAC name is [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID173141243
Molecular FormulaC34H27F6IO7S3
Molecular Weight884.68 g/mol
Exact Mass883.99
IUPAC Name[4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(Oc3ccc(-c4ccccc4I)cc3)cc2)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H26IOS.2CHF3O3S/c1-23-7-17-28(18-8-23)35(29-19-9-24(2)10-20-29)30-21-15-27(16-22-30)34-26-13-11-25(12-14-26)31-5-3-4-6-32(31)33;2*2-1(3,4)8(5,6)7/h3-22H,1-2H3;2*(H,5,6,7)/q+1;;/p-1
InChIKeyRGOSJVVGXLFIBI-UHFFFAOYSA-M
XLogP9.91
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.68
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[4-[4-(2-iodophenyl)phenoxy]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173141157
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
CID 173141234
CID 173141234
[4-[4-(2-iodophenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173141219
[4-[4-(2-iodo-5-methylphenyl)phenyl]sulfanylphenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 173141164
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
1-iodo-2-(4-nitrophenyl)benzene;trifluoromethanesulfonic acid
CID 159985254
bis[4-(4-hydroxyphenoxy)phenyl]-(4-methylphenyl)sulfanium
CID 162474039
bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
CID 154594580
1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid
CID 173141796
1-iodo-2-[2-[(2-methylpropan-2-yl)oxy]phenyl]benzene;trifluoromethanesulfonic acid
CID 173153086

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 173141243) is [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(Oc3ccc(-c4ccccc4I)cc3)cc2)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is RGOSJVVGXLFIBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26IOS.2CHF3O3S/c1-23-7-17-28(18-8-23)35(29-19-9-24(2)10-20-29)30-21-15-27(16-22-30)34-26-13-11-25(12-14-26)31-5-3-4-6-32(31)33;2*2-1(3,4)8(5,6)7/h3-22H,1-2H3;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
[4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 884.68 g/mol, XLogP of 9.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-iodophenyl)phenoxy]phenyl]-bis(4-methylphenyl)sulfanium;trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 173141243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).