2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide

C9H9F4NO4S2 — CID 107303968

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide
SMILESNS(=O)(=O)CCS(=O)(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C9H9F4NO4S2/c10-7-5-6(9(11,12)13)1-2-8(7)19(15,16)3-4-20(14,17)18/h1-2,5H,3-4H2,(H2,14,17,18)
InChIKeyMGYANJDXZKAJQP-UHFFFAOYSA-N
MW335.30 g/mol
LogP0.91
Rot. Bonds4

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide

2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide (PubChem CID 107303968) has the molecular formula C9H9F4NO4S2 and a molecular weight of 335.30 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide
PubChem CID107303968
Molecular FormulaC9H9F4NO4S2
Molecular Weight335.30 g/mol
Exact Mass334.99
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide
SMILESNS(=O)(=O)CCS(=O)(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C9H9F4NO4S2/c10-7-5-6(9(11,12)13)1-2-8(7)19(15,16)3-4-20(14,17)18/h1-2,5H,3-4H2,(H2,14,17,18)
InChIKeyMGYANJDXZKAJQP-UHFFFAOYSA-N
XLogP0.91
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81175070
2-fluoro-4-(trifluoromethyl)benzenesulfonate
CID 22057394
2-fluoro-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142108163
4-(2-aminopropan-2-yl)-2-fluorobenzenesulfonamide
CID 146570721
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline
CID 115943806
2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline
CID 114526886
2-[3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 115047089
2,2-difluoro-2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 83236530
2-amino-5-(trifluoromethyl)benzenesulfonamide
CID 11333908
2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81175071
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 63037026

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide (CID 107303968) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide is NS(=O)(=O)CCS(=O)(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide?
The InChIKey is MGYANJDXZKAJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO4S2/c10-7-5-6(9(11,12)13)1-2-8(7)19(15,16)3-4-20(14,17)18/h1-2,5H,3-4H2,(H2,14,17,18).
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide?
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide has a molecular weight of 335.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide is sourced from PubChem (CID 107303968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).