[3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone

C31H19ClF2OS2 — CID 140502012

IUPAC[3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Sc2ccc(-c3cc(F)ccc3Sc3ccc(F)cc3)cc2)c(Cl)c1
InChIInChI=1S/C31H19ClF2OS2/c32-28-18-22(31(35)21-4-2-1-3-5-21)8-16-30(28)37-25-12-6-20(7-13-25)27-19-24(34)11-17-29(27)36-26-14-9-23(33)10-15-26/h1-19H
InChIKeyIEXKUHMYFCHSKQ-UHFFFAOYSA-N
MW545.08 g/mol
LogP9.82
Rot. Bonds7

About [3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone

[3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone (PubChem CID 140502012) has the molecular formula C31H19ClF2OS2 and a molecular weight of 545.08 g/mol. Its IUPAC name is [3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
PubChem CID140502012
Molecular FormulaC31H19ClF2OS2
Molecular Weight545.08 g/mol
Exact Mass544.05
IUPAC Name[3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Sc2ccc(-c3cc(F)ccc3Sc3ccc(F)cc3)cc2)c(Cl)c1
InChIInChI=1S/C31H19ClF2OS2/c32-28-18-22(31(35)21-4-2-1-3-5-21)8-16-30(28)37-25-12-6-20(7-13-25)27-19-24(34)11-17-29(27)36-26-14-9-23(33)10-15-26/h1-19H
InChIKeyIEXKUHMYFCHSKQ-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-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
The IUPAC name of [3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone (CID 140502012) is [3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone.
What is the SMILES notation for [3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
The canonical SMILES for [3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Sc2ccc(-c3cc(F)ccc3Sc3ccc(F)cc3)cc2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
The InChIKey is IEXKUHMYFCHSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClF2OS2/c32-28-18-22(31(35)21-4-2-1-3-5-21)8-16-30(28)37-25-12-6-20(7-13-25)27-19-24(34)11-17-29(27)36-26-14-9-23(33)10-15-26/h1-19H.
What are the key properties of [3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone?
[3-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone 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-chloro-4-[4-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone is sourced from PubChem (CID 140502012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).