2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide

C14H12F3NO2S2 — CID 144609504

IUPAC2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(F)c(SCCc2ccccc2)c(F)c1F
InChIInChI=1S/C14H12F3NO2S2/c15-10-8-11(22(18,19)20)12(16)13(17)14(10)21-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,18,19,20)
InChIKeyZLKGOTSSBQDEFS-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.09
Rot. Bonds5

About 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide

2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide (PubChem CID 144609504) has the molecular formula C14H12F3NO2S2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide
PubChem CID144609504
Molecular FormulaC14H12F3NO2S2
Molecular Weight347.38 g/mol
Exact Mass347.03
IUPAC Name2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(F)c(SCCc2ccccc2)c(F)c1F
InChIInChI=1S/C14H12F3NO2S2/c15-10-8-11(22(18,19)20)12(16)13(17)14(10)21-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,18,19,20)
InChIKeyZLKGOTSSBQDEFS-UHFFFAOYSA-N
XLogP3.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide?
The IUPAC name of 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide (CID 144609504) is 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide?
The canonical SMILES for 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide is NS(=O)(=O)c1cc(F)c(SCCc2ccccc2)c(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide?
The InChIKey is ZLKGOTSSBQDEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S2/c15-10-8-11(22(18,19)20)12(16)13(17)14(10)21-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,18,19,20).
What are the key properties of 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide?
2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide has a molecular weight of 347.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 144609504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).