1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene

C13H9F3O2S2 — CID 133425004

IUPAC1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene
SMILESO=S(=O)(c1ccc(Sc2ccccc2F)cc1)C(F)F
InChIInChI=1S/C13H9F3O2S2/c14-11-3-1-2-4-12(11)19-9-5-7-10(8-6-9)20(17,18)13(15)16/h1-8,13H
InChIKeyCSOWYPALQDGIQY-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.97
Rot. Bonds4

About 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene

1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene (PubChem CID 133425004) has the molecular formula C13H9F3O2S2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene
PubChem CID133425004
Molecular FormulaC13H9F3O2S2
Molecular Weight318.34 g/mol
Exact Mass318.00
IUPAC Name1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene
SMILESO=S(=O)(c1ccc(Sc2ccccc2F)cc1)C(F)F
InChIInChI=1S/C13H9F3O2S2/c14-11-3-1-2-4-12(11)19-9-5-7-10(8-6-9)20(17,18)13(15)16/h1-8,13H
InChIKeyCSOWYPALQDGIQY-UHFFFAOYSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluorophenyl)sulfanylphenol
CID 91875605
1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-(methoxymethyl)benzene
CID 133428577
N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline
CID 133426455
5-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-N-phenyl-1,3,4-thiadiazol-2-amine
CID 133425620
2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-methyl-1,3-thiazole
CID 133424793
4-(difluoromethylsulfonyl)-N-(2-fluorophenyl)benzamide
CID 8780386
1-benzyl-5-[4-(difluoromethylsulfonyl)phenyl]sulfanyltetrazole
CID 133426507
4-(difluoromethylsulfonyl)aniline
CID 825467
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol
CID 113347581
N-[4-(difluoromethylsulfonyl)phenyl]-1-phenylmethanimine
CID 71392429
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene (CID 133425004) is 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene is O=S(=O)(c1ccc(Sc2ccccc2F)cc1)C(F)F.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene?
The InChIKey is CSOWYPALQDGIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S2/c14-11-3-1-2-4-12(11)19-9-5-7-10(8-6-9)20(17,18)13(15)16/h1-8,13H.
What are the key properties of 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene?
1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene has a molecular weight of 318.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene is sourced from PubChem (CID 133425004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).