1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene

C15H15FO2S3 — CID 154664366

IUPAC1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene
SMILESCSSc1cccc(CS(=O)(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H15FO2S3/c1-19-20-15-4-2-3-13(9-15)11-21(17,18)10-12-5-7-14(16)8-6-12/h2-9H,10-11H2,1H3
InChIKeyRZXUBUGYCVESIS-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.31
Rot. Bonds6

About 1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene

1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene (PubChem CID 154664366) has the molecular formula C15H15FO2S3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene
PubChem CID154664366
Molecular FormulaC15H15FO2S3
Molecular Weight342.48 g/mol
Exact Mass342.02
IUPAC Name1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene
SMILESCSSc1cccc(CS(=O)(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H15FO2S3/c1-19-20-15-4-2-3-13(9-15)11-21(17,18)10-12-5-7-14(16)8-6-12/h2-9H,10-11H2,1H3
InChIKeyRZXUBUGYCVESIS-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.31
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-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene (CID 154664366) is 1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene is CSSc1cccc(CS(=O)(=O)Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene?
The InChIKey is RZXUBUGYCVESIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO2S3/c1-19-20-15-4-2-3-13(9-15)11-21(17,18)10-12-5-7-14(16)8-6-12/h2-9H,10-11H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene?
1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene has a molecular weight of 342.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonylmethyl]-3-(methyldisulfanyl)benzene is sourced from PubChem (CID 154664366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).