phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium

C27H17F3I3O3S+ — CID 164746505

IUPACphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
SMILESO=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C27H17F3I3O3S/c28-27(29,30)16-35-26(34)21-8-4-5-9-24(21)37(19-6-2-1-3-7-19)20-12-10-18(11-13-20)36-25-22(32)14-17(31)15-23(25)33/h1-15H,16H2/q+1
InChIKeyANDRCPWJWZIYGA-UHFFFAOYSA-N
MW859.20 g/mol
LogP9.11
Rot. Bonds7

About phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium

phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium (PubChem CID 164746505) has the molecular formula C27H17F3I3O3S+ and a molecular weight of 859.20 g/mol. Its IUPAC name is phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium.

Molecular Properties

Compound Namephenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
PubChem CID164746505
Molecular FormulaC27H17F3I3O3S+
Molecular Weight859.20 g/mol
Exact Mass858.80
IUPAC Namephenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
SMILESO=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C27H17F3I3O3S/c28-27(29,30)16-35-26(34)21-8-4-5-9-24(21)37(19-6-2-1-3-7-19)20-12-10-18(11-13-20)36-25-22(32)14-17(31)15-23(25)33/h1-15H,16H2/q+1
InChIKeyANDRCPWJWZIYGA-UHFFFAOYSA-N
XLogP9.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.20
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(Z)-methyl 2-(5,5-difluoro-4-((4-methoxyphenyl)thio)pent-3-en-1-yl)benzoate
CID 162623294
Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)-phenyl ester
CID 5292343
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoic acid
CID 162623311
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319
(Z)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoate
CID 162623334
Phenyl 2-(benzoylthio)benzoate
CID 134328249
4-{[1,1,1,3,3,3-Hexafluoro-2-(methoxycarbonyl)propan-2-yl]sulfanyl}-3-methylphenyl benzoate
CID 1972348
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688724
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625

Frequently Asked Questions

What is the IUPAC name of phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
The IUPAC name of phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium (CID 164746505) is phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium.
What is the SMILES notation for phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
The canonical SMILES for phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium is O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2c(I)cc(I)cc2I)cc1.
What is the InChIKey of phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
The InChIKey is ANDRCPWJWZIYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3I3O3S/c28-27(29,30)16-35-26(34)21-8-4-5-9-24(21)37(19-6-2-1-3-7-19)20-12-10-18(11-13-20)36-25-22(32)14-17(31)15-23(25)33/h1-15H,16H2/q+1.
What are the key properties of phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium?
phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium has a molecular weight of 859.20 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium is sourced from PubChem (CID 164746505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).