(4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane

C15H9BrClF7S — CID 90101652

IUPAC(4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane
SMILESFC(F)(F)c1ccc(/C(Cl)=C\S(F)(F)(F)(F)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H9BrClF7S/c16-12-5-7-13(8-6-12)25(21,22,23,24)9-14(17)10-1-3-11(4-2-10)15(18,19)20/h1-9H/b14-9+
InChIKeyMSFQZHRDZMLDNC-NTEUORMPSA-N
MW469.65 g/mol
LogP8.48
Rot. Bonds3

About (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane

(4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane (PubChem CID 90101652) has the molecular formula C15H9BrClF7S and a molecular weight of 469.65 g/mol. Its IUPAC name is (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane.

Molecular Properties

Compound Name(4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane
PubChem CID90101652
Molecular FormulaC15H9BrClF7S
Molecular Weight469.65 g/mol
Exact Mass467.92
IUPAC Name(4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane
SMILESFC(F)(F)c1ccc(/C(Cl)=C\S(F)(F)(F)(F)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H9BrClF7S/c16-12-5-7-13(8-6-12)25(21,22,23,24)9-14(17)10-1-3-11(4-2-10)15(18,19)20/h1-9H/b14-9+
InChIKeyMSFQZHRDZMLDNC-NTEUORMPSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane?
The IUPAC name of (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane (CID 90101652) is (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane.
What is the SMILES notation for (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane?
The canonical SMILES for (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane is FC(F)(F)c1ccc(/C(Cl)=C\S(F)(F)(F)(F)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane?
The InChIKey is MSFQZHRDZMLDNC-NTEUORMPSA-N. The full InChI is InChI=1S/C15H9BrClF7S/c16-12-5-7-13(8-6-12)25(21,22,23,24)9-14(17)10-1-3-11(4-2-10)15(18,19)20/h1-9H/b14-9+.
What are the key properties of (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane?
(4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane has a molecular weight of 469.65 g/mol, XLogP of 8.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(E)-2-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-tetrafluoro-λ6-sulfane is sourced from PubChem (CID 90101652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).