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

C20H12F7NO2S — CID 23451063

IUPAC4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESCc1ccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(S(N)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H12F7NO2S/c1-9-2-3-11(8-13(9)20(25,26)27)15-14(16(21)18(23)19(24)17(15)22)10-4-6-12(7-5-10)31(28,29)30/h2-8H,1H3,(H2,28,29,30)
InChIKeyZZCOBWNFMDCRNI-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.55
Rot. Bonds3

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

4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (PubChem CID 23451063) has the molecular formula C20H12F7NO2S and a molecular weight of 463.37 g/mol. Its IUPAC name is 4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
PubChem CID23451063
Molecular FormulaC20H12F7NO2S
Molecular Weight463.37 g/mol
Exact Mass463.05
IUPAC Name4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESCc1ccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(S(N)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H12F7NO2S/c1-9-2-3-11(8-13(9)20(25,26)27)15-14(16(21)18(23)19(24)17(15)22)10-4-6-12(7-5-10)31(28,29)30/h2-8H,1H3,(H2,28,29,30)
InChIKeyZZCOBWNFMDCRNI-UHFFFAOYSA-N
XLogP5.55
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.55
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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Related Compounds

4-[2,3,4,5-tetrafluoro-6-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451005
4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451284
3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 166319735
1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 87917003
4-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355919
1,3,5-trichloro-2-[4-methyl-3-(trifluoromethyl)phenyl]benzene
CID 134628470
9,10-bis[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]anthracene
CID 129213075
4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
CID 175861205
5-(2,6-dimethylphenyl)-2-fluoro-1-methyl-3-(trifluoromethyl)benzene
CID 170027583
1-methyl-4-[3-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 145326539
4-[5-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 169097295
3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide
CID 70564158

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (CID 23451063) is 4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is Cc1ccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(S(N)(=O)=O)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The InChIKey is ZZCOBWNFMDCRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F7NO2S/c1-9-2-3-11(8-13(9)20(25,26)27)15-14(16(21)18(23)19(24)17(15)22)10-4-6-12(7-5-10)31(28,29)30/h2-8H,1H3,(H2,28,29,30).
What are the key properties of 4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
4-[2,3,4,5-tetrafluoro-6-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide has a molecular weight of 463.37 g/mol, XLogP of 5.55, 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-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 23451063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).