[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium

C27H19F3IO3S+ — CID 164746429

IUPAC[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium
SMILESO=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C27H19F3IO3S/c28-27(29,30)18-33-26(32)24-8-4-5-9-25(24)35(22-6-2-1-3-7-22)23-16-14-21(15-17-23)34-20-12-10-19(31)11-13-20/h1-17H,18H2/q+1
InChIKeyLYUNHIPBZNPIDM-UHFFFAOYSA-N
MW607.41 g/mol
LogP7.90
Rot. Bonds7

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

[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium (PubChem CID 164746429) has the molecular formula C27H19F3IO3S+ and a molecular weight of 607.41 g/mol. Its IUPAC name is [4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium
PubChem CID164746429
Molecular FormulaC27H19F3IO3S+
Molecular Weight607.41 g/mol
Exact Mass607.00
IUPAC Name[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium
SMILESO=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C27H19F3IO3S/c28-27(29,30)18-33-26(32)24-8-4-5-9-25(24)35(22-6-2-1-3-7-22)23-16-14-21(15-17-23)34-20-12-10-19(31)11-13-20/h1-17H,18H2/q+1
InChIKeyLYUNHIPBZNPIDM-UHFFFAOYSA-N
XLogP7.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.41
LogP ≤ 57.90
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
2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721145
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
(E)-1-cyclohexyl-5-((4-(trifluoromethoxy)phenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359692
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

Frequently Asked Questions

What is the IUPAC name of [4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium?
The IUPAC name of [4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium (CID 164746429) is [4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium.
What is the SMILES notation for [4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium?
The canonical SMILES for [4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium is O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2ccc(I)cc2)cc1.
What is the InChIKey of [4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium?
The InChIKey is LYUNHIPBZNPIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3IO3S/c28-27(29,30)18-33-26(32)24-8-4-5-9-25(24)35(22-6-2-1-3-7-22)23-16-14-21(15-17-23)34-20-12-10-19(31)11-13-20/h1-17H,18H2/q+1.
What are the key properties of [4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium?
[4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium has a molecular weight of 607.41 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-iodophenoxy)phenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium is sourced from PubChem (CID 164746429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).