4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

C19H9F8NO2S — CID 23451005

IUPAC4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C19H9F8NO2S/c20-12-7-9(3-6-11(12)19(25,26)27)14-13(15(21)17(23)18(24)16(14)22)8-1-4-10(5-2-8)31(28,29)30/h1-7H,(H2,28,29,30)
InChIKeyXTIYSQRTBDHIKN-UHFFFAOYSA-N
MW467.34 g/mol
LogP5.38
Rot. Bonds3

About 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (PubChem CID 23451005) has the molecular formula C19H9F8NO2S and a molecular weight of 467.34 g/mol. Its IUPAC name is 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
PubChem CID23451005
Molecular FormulaC19H9F8NO2S
Molecular Weight467.34 g/mol
Exact Mass467.02
IUPAC Name4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C19H9F8NO2S/c20-12-7-9(3-6-11(12)19(25,26)27)14-13(15(21)17(23)18(24)16(14)22)8-1-4-10(5-2-8)31(28,29)30/h1-7H,(H2,28,29,30)
InChIKeyXTIYSQRTBDHIKN-UHFFFAOYSA-N
XLogP5.38
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (CID 23451005) is 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The InChIKey is XTIYSQRTBDHIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F8NO2S/c20-12-7-9(3-6-11(12)19(25,26)27)14-13(15(21)17(23)18(24)16(14)22)8-1-4-10(5-2-8)31(28,29)30/h1-7H,(H2,28,29,30).
What are the key properties of 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide has a molecular weight of 467.34 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 23451005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).