(4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium

C20H14Cl2F3S+ — CID 162552804

IUPAC(4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium
SMILESFC(F)(F)c1ccc([S+](Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14Cl2F3S/c21-16-5-1-14(2-6-16)13-26(19-11-7-17(22)8-12-19)18-9-3-15(4-10-18)20(23,24)25/h1-12H,13H2/q+1
InChIKeyXDYHIKUDLFFECS-UHFFFAOYSA-N
MW414.30 g/mol
LogP7.25
Rot. Bonds4

About (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium

(4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium (PubChem CID 162552804) has the molecular formula C20H14Cl2F3S+ and a molecular weight of 414.30 g/mol. Its IUPAC name is (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Name(4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium
PubChem CID162552804
Molecular FormulaC20H14Cl2F3S+
Molecular Weight414.30 g/mol
Exact Mass413.01
IUPAC Name(4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium
SMILESFC(F)(F)c1ccc([S+](Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H14Cl2F3S/c21-16-5-1-14(2-6-16)13-26(19-11-7-17(22)8-12-19)18-9-3-15(4-10-18)20(23,24)25/h1-12H,13H2/q+1
InChIKeyXDYHIKUDLFFECS-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
N-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 29042343
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
1-chloro-4-[1-chloro-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79433390
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594302
3-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080813
N-[(3,5-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 61037564
chlorobenzene;trifluoromethylbenzene
CID 159341337
4-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 43425410
2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium (CID 162552804) is (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium is FC(F)(F)c1ccc([S+](Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is XDYHIKUDLFFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3S/c21-16-5-1-14(2-6-16)13-26(19-11-7-17(22)8-12-19)18-9-3-15(4-10-18)20(23,24)25/h1-12H,13H2/q+1.
What are the key properties of (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium?
(4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 414.30 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(4-chlorophenyl)methyl]-[4-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 162552804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).