[4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium

C28H19F3IO4S+ — CID 164746374

IUPAC[4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2C(=O)OCC(F)(F)F)cc1)c1ccc(I)cc1
InChIInChI=1S/C28H19F3IO4S/c29-28(30,31)18-35-27(34)24-8-4-5-9-25(24)37(22-6-2-1-3-7-22)23-16-14-21(15-17-23)36-26(33)19-10-12-20(32)13-11-19/h1-17H,18H2/q+1
InChIKeyVCQSAXBCKJNLCF-UHFFFAOYSA-N
MW635.42 g/mol
LogP7.32
Rot. Bonds7

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

[4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium (PubChem CID 164746374) has the molecular formula C28H19F3IO4S+ and a molecular weight of 635.42 g/mol. Its IUPAC name is [4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium
PubChem CID164746374
Molecular FormulaC28H19F3IO4S+
Molecular Weight635.42 g/mol
Exact Mass635.00
IUPAC Name[4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2C(=O)OCC(F)(F)F)cc1)c1ccc(I)cc1
InChIInChI=1S/C28H19F3IO4S/c29-28(30,31)18-35-27(34)24-8-4-5-9-25(24)37(22-6-2-1-3-7-22)23-16-14-21(15-17-23)36-26(33)19-10-12-20(32)13-11-19/h1-17H,18H2/q+1
InChIKeyVCQSAXBCKJNLCF-UHFFFAOYSA-N
XLogP7.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.42
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
[4-[4-[(Z)-3-phenylprop-2-enoyl]oxyphenyl]sulfanylphenyl] (Z)-3-phenylprop-2-enoate
CID 1715688
4-[(4-{[4-(Tert-butyl)benzoyl]oxy}phenyl)sulfanyl]phenyl 4-(tert-butyl)benzenecarboxylate
CID 4293205
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(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
Di(3-formyl4-benzyloxyphenyl) sulfide
CID 87779883
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-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium?
The IUPAC name of [4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium (CID 164746374) is [4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium.
What is the SMILES notation for [4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium?
The canonical SMILES for [4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2C(=O)OCC(F)(F)F)cc1)c1ccc(I)cc1.
What is the InChIKey of [4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium?
The InChIKey is VCQSAXBCKJNLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3IO4S/c29-28(30,31)18-35-27(34)24-8-4-5-9-25(24)37(22-6-2-1-3-7-22)23-16-14-21(15-17-23)36-26(33)19-10-12-20(32)13-11-19/h1-17H,18H2/q+1.
What are the key properties of [4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium?
[4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium has a molecular weight of 635.42 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-iodobenzoyl)oxyphenyl]-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium is sourced from PubChem (CID 164746374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).