[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone

C25H16ClFOS2 — CID 71231895

IUPAC[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Sc2ccc(Sc3ccc(F)cc3)cc2)c(Cl)c1
InChIInChI=1S/C25H16ClFOS2/c26-23-16-18(25(28)17-4-2-1-3-5-17)6-15-24(23)30-22-13-11-21(12-14-22)29-20-9-7-19(27)8-10-20/h1-16H
InChIKeyOPVMRNNISGMKDV-UHFFFAOYSA-N
MW450.99 g/mol
LogP8.01
Rot. Bonds6

About [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone

[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone (PubChem CID 71231895) has the molecular formula C25H16ClFOS2 and a molecular weight of 450.99 g/mol. Its IUPAC name is [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone
PubChem CID71231895
Molecular FormulaC25H16ClFOS2
Molecular Weight450.99 g/mol
Exact Mass450.03
IUPAC Name[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Sc2ccc(Sc3ccc(F)cc3)cc2)c(Cl)c1
InChIInChI=1S/C25H16ClFOS2/c26-23-16-18(25(28)17-4-2-1-3-5-17)6-15-24(23)30-22-13-11-21(12-14-22)29-20-9-7-19(27)8-10-20/h1-16H
InChIKeyOPVMRNNISGMKDV-UHFFFAOYSA-N
XLogP8.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-4-(4-phenylsulfanylphenyl)sulfanylphenyl]-phenylmethanone
CID 142305551
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;hexafluoroantimony(1-)
CID 16710497
[3-chloro-4-[4-[4-fluoro-2-(5-fluoro-2-methylphenyl)phenyl]sulfanylphenyl]sulfanylphenyl]-phenylmethanone
CID 163687570
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenylsulfanium;pentafluoro-λ5-stibane;fluoride
CID 172867106
[3-chloro-4-[4-[methyl(diphenyl)-λ4-sulfanyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 145162699
[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 22619549
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-bis(4-chlorophenyl)sulfanium hexafluorophosphate
CID 22619594
[[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl]-diphenyl-λ4-sulfanyl] perchlorate
CID 140632972
[2-(4-fluorophenyl)sulfanylphenyl]-phenylmethanone
CID 157369619
(4-fluorophenyl)-phenylmethanone
CID 161464622
phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
CID 135016547
[4-(3-chlorophenyl)sulfanylphenyl]-phenylmethanone
CID 70168814

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone?
The IUPAC name of [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone (CID 71231895) is [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone.
What is the SMILES notation for [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone?
The canonical SMILES for [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Sc2ccc(Sc3ccc(F)cc3)cc2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone?
The InChIKey is OPVMRNNISGMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFOS2/c26-23-16-18(25(28)17-4-2-1-3-5-17)6-15-24(23)30-22-13-11-21(12-14-22)29-20-9-7-19(27)8-10-20/h1-16H.
What are the key properties of [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone?
[3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone has a molecular weight of 450.99 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[4-(4-fluorophenyl)sulfanylphenyl]sulfanylphenyl]-phenylmethanone is sourced from PubChem (CID 71231895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).