(3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone

C31H19ClF2OS2 — CID 139748096

IUPAC(3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone
SMILESO=C(c1ccc(Sc2ccc(-c3cc(F)ccc3Sc3ccc(F)cc3)cc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C31H19ClF2OS2/c32-23-3-1-2-22(18-23)31(35)21-6-13-27(14-7-21)36-26-11-4-20(5-12-26)29-19-25(34)10-17-30(29)37-28-15-8-24(33)9-16-28/h1-19H
InChIKeySZFQJQWAVNOAIW-UHFFFAOYSA-N
MW545.08 g/mol
LogP9.82
Rot. Bonds7

About (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone

(3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone (PubChem CID 139748096) has the molecular formula C31H19ClF2OS2 and a molecular weight of 545.08 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone
PubChem CID139748096
Molecular FormulaC31H19ClF2OS2
Molecular Weight545.08 g/mol
Exact Mass544.05
IUPAC Name(3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone
SMILESO=C(c1ccc(Sc2ccc(-c3cc(F)ccc3Sc3ccc(F)cc3)cc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C31H19ClF2OS2/c32-23-3-1-2-22(18-23)31(35)21-6-13-27(14-7-21)36-26-11-4-20(5-12-26)29-19-25(34)10-17-30(29)37-28-15-8-24(33)9-16-28/h1-19H
InChIKeySZFQJQWAVNOAIW-UHFFFAOYSA-N
XLogP9.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone (CID 139748096) is (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone is O=C(c1ccc(Sc2ccc(-c3cc(F)ccc3Sc3ccc(F)cc3)cc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone?
The InChIKey is SZFQJQWAVNOAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClF2OS2/c32-23-3-1-2-22(18-23)31(35)21-6-13-27(14-7-21)36-26-11-4-20(5-12-26)29-19-25(34)10-17-30(29)37-28-15-8-24(33)9-16-28/h1-19H.
What are the key properties of (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone?
(3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone has a molecular weight of 545.08 g/mol, XLogP of 9.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]methanone is sourced from PubChem (CID 139748096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).