1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene

C15H15FO2S2 — CID 591575

IUPAC1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene
SMILESCc1ccc(SCCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FO2S2/c1-12-2-6-14(7-3-12)19-10-11-20(17,18)15-8-4-13(16)5-9-15/h2-9H,10-11H2,1H3
InChIKeyKNFUNCBFJCBCAM-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.70
Rot. Bonds5

About 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene

1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene (PubChem CID 591575) has the molecular formula C15H15FO2S2 and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene
PubChem CID591575
Molecular FormulaC15H15FO2S2
Molecular Weight310.42 g/mol
Exact Mass310.05
IUPAC Name1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene
SMILESCc1ccc(SCCS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FO2S2/c1-12-2-6-14(7-3-12)19-10-11-20(17,18)15-8-4-13(16)5-9-15/h2-9H,10-11H2,1H3
InChIKeyKNFUNCBFJCBCAM-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene (CID 591575) is 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene is Cc1ccc(SCCS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene?
The InChIKey is KNFUNCBFJCBCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO2S2/c1-12-2-6-14(7-3-12)19-10-11-20(17,18)15-8-4-13(16)5-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene?
1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene has a molecular weight of 310.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-4-methylbenzene is sourced from PubChem (CID 591575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).