1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene

C14H12F2S3 — CID 11638228

IUPAC1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene
SMILESFc1ccc(CSSSCc2ccc(F)cc2)cc1
InChIInChI=1S/C14H12F2S3/c15-13-5-1-11(2-6-13)9-17-19-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2
InChIKeyXCOWUOOCXCXCNS-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.69
Rot. Bonds6

About 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene

1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene (PubChem CID 11638228) has the molecular formula C14H12F2S3 and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene
PubChem CID11638228
Molecular FormulaC14H12F2S3
Molecular Weight314.45 g/mol
Exact Mass314.01
IUPAC Name1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene
SMILESFc1ccc(CSSSCc2ccc(F)cc2)cc1
InChIInChI=1S/C14H12F2S3/c15-13-5-1-11(2-6-13)9-17-19-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2
InChIKeyXCOWUOOCXCXCNS-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene?
The IUPAC name of 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene (CID 11638228) is 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene.
What is the SMILES notation for 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene?
The canonical SMILES for 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene is Fc1ccc(CSSSCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene?
The InChIKey is XCOWUOOCXCXCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2S3/c15-13-5-1-11(2-6-13)9-17-19-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2.
What are the key properties of 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene?
1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene has a molecular weight of 314.45 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene is sourced from PubChem (CID 11638228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).