1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene

C24H16F2O2S2 — CID 87179437

IUPAC1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene
SMILESFc1cccc(SSc2cccc(F)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C24H16F2O2S2/c25-19-13-7-15-21(23(19)27-17-9-3-1-4-10-17)29-30-22-16-8-14-20(26)24(22)28-18-11-5-2-6-12-18/h1-16H
InChIKeyDWABJCYUOUBQAG-UHFFFAOYSA-N
MW438.52 g/mol
LogP8.35
Rot. Bonds7

About 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene

1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene (PubChem CID 87179437) has the molecular formula C24H16F2O2S2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene.

Molecular Properties

Compound Name1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene
PubChem CID87179437
Molecular FormulaC24H16F2O2S2
Molecular Weight438.52 g/mol
Exact Mass438.06
IUPAC Name1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene
SMILESFc1cccc(SSc2cccc(F)c2Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C24H16F2O2S2/c25-19-13-7-15-21(23(19)27-17-9-3-1-4-10-17)29-30-22-16-8-14-20(26)24(22)28-18-11-5-2-6-12-18/h1-16H
InChIKeyDWABJCYUOUBQAG-UHFFFAOYSA-N
XLogP8.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene?
The IUPAC name of 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene (CID 87179437) is 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene.
What is the SMILES notation for 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene?
The canonical SMILES for 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene is Fc1cccc(SSc2cccc(F)c2Oc2ccccc2)c1Oc1ccccc1.
What is the InChIKey of 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene?
The InChIKey is DWABJCYUOUBQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2O2S2/c25-19-13-7-15-21(23(19)27-17-9-3-1-4-10-17)29-30-22-16-8-14-20(26)24(22)28-18-11-5-2-6-12-18/h1-16H.
What are the key properties of 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene?
1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene has a molecular weight of 438.52 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene is sourced from PubChem (CID 87179437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).