1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene

C10H7F7O2S — CID 146412406

IUPAC1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F7O2S/c1-5(11)20(18,19)8-3-6(9(12,13)14)2-7(4-8)10(15,16)17/h2-5H,1H3
InChIKeyPKGRQEKILVPDAW-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.81
Rot. Bonds2

About 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene

1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 146412406) has the molecular formula C10H7F7O2S and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID146412406
Molecular FormulaC10H7F7O2S
Molecular Weight324.22 g/mol
Exact Mass324.01
IUPAC Name1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC(F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F7O2S/c1-5(11)20(18,19)8-3-6(9(12,13)14)2-7(4-8)10(15,16)17/h2-5H,1H3
InChIKeyPKGRQEKILVPDAW-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231
3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 143940241
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine
CID 162538186
1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
CID 140553640
1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene
CID 132553792
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonohydrazide
CID 172578620
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 102339806
N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 595703
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 10574320

Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene (CID 146412406) is 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene is CC(F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is PKGRQEKILVPDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F7O2S/c1-5(11)20(18,19)8-3-6(9(12,13)14)2-7(4-8)10(15,16)17/h2-5H,1H3.
What are the key properties of 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 324.22 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 146412406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).