[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

C39H25F18IO6S4 — CID 87706414

IUPAC[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESCc1ccccc1[I+]c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H25IS2.2C4HF9O3S/c1-24-10-8-9-15-31(24)32-25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-11-4-2-5-12-28)29-13-6-3-7-14-29;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-23H,1H3;2*(H,14,15,16)/q+2;;/p-2
InChIKeyZQBKQNFUTVTNJO-UHFFFAOYSA-L
MW1186.76 g/mol
LogP9.28
Rot. Bonds13

About [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (PubChem CID 87706414) has the molecular formula C39H25F18IO6S4 and a molecular weight of 1186.76 g/mol. Its IUPAC name is [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).

Molecular Properties

Compound Name[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
PubChem CID87706414
Molecular FormulaC39H25F18IO6S4
Molecular Weight1186.76 g/mol
Exact Mass1185.93
IUPAC Name[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESCc1ccccc1[I+]c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H25IS2.2C4HF9O3S/c1-24-10-8-9-15-31(24)32-25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-11-4-2-5-12-28)29-13-6-3-7-14-29;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-23H,1H3;2*(H,14,15,16)/q+2;;/p-2
InChIKeyZQBKQNFUTVTNJO-UHFFFAOYSA-L
XLogP9.28
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001186.76
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The IUPAC name of [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (CID 87706414) is [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).
What is the SMILES notation for [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The canonical SMILES for [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is Cc1ccccc1[I+]c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The InChIKey is ZQBKQNFUTVTNJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H25IS2.2C4HF9O3S/c1-24-10-8-9-15-31(24)32-25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-11-4-2-5-12-28)29-13-6-3-7-14-29;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-23H,1H3;2*(H,14,15,16)/q+2;;/p-2.
What are the key properties of [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) has a molecular weight of 1186.76 g/mol, XLogP of 9.28, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is sourced from PubChem (CID 87706414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).