[4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium

C21H17F3IOS+ — CID 143507699

IUPAC[4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
SMILESCOc1ccc([S+](c2ccc(CI)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H17F3IOS/c1-26-17-6-12-20(13-7-17)27(18-8-2-15(14-25)3-9-18)19-10-4-16(5-11-19)21(22,23)24/h2-13H,14H2,1H3/q+1
InChIKeyKNTQDXDYFZOKPI-UHFFFAOYSA-N
MW501.33 g/mol
LogP6.74
Rot. Bonds5

About [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium

[4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium (PubChem CID 143507699) has the molecular formula C21H17F3IOS+ and a molecular weight of 501.33 g/mol. Its IUPAC name is [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
PubChem CID143507699
Molecular FormulaC21H17F3IOS+
Molecular Weight501.33 g/mol
Exact Mass501.00
IUPAC Name[4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
SMILESCOc1ccc([S+](c2ccc(CI)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H17F3IOS/c1-26-17-6-12-20(13-7-17)27(18-8-2-15(14-25)3-9-18)19-10-4-16(5-11-19)21(22,23)24/h2-13H,14H2,1H3/q+1
InChIKeyKNTQDXDYFZOKPI-UHFFFAOYSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.33
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63535943
bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
(4-methoxyphenyl)-[2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]phosphanyl]ethyl]-[4-(trifluoromethyl)phenyl]phosphane
CID 101475739
N-ethyl-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 138519666
2,2,2-trifluoro-1-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 175254129
4-methoxy-N-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 162612064
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
CID 86043947
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
CID 162666489
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
1-methoxy-4-[(2R)-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene
CID 154713677
(4-methoxyphenyl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 16578596
1-iodo-4-(methoxymethyl)benzene;1-methoxy-4-(methoxymethyl)benzene;1-(methoxymethyl)-4-methylbenzene;1-(methoxymethyl)-3-(trifluoromethyl)benzene;1-(methoxymethyl)-4-(trifluoromethyl)benzene
CID 167659034

Frequently Asked Questions

What is the IUPAC name of [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium (CID 143507699) is [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium is COc1ccc([S+](c2ccc(CI)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is KNTQDXDYFZOKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3IOS/c1-26-17-6-12-20(13-7-17)27(18-8-2-15(14-25)3-9-18)19-10-4-16(5-11-19)21(22,23)24/h2-13H,14H2,1H3/q+1.
What are the key properties of [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium?
[4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 501.33 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 143507699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).