4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide

C13H9F4NO2S2 — CID 71584328

IUPAC4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(SCc2ccccc2)c(F)c1F
InChIInChI=1S/C13H9F4NO2S2/c14-8-10(16)13(22(18,19)20)11(17)9(15)12(8)21-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,18,19,20)
InChIKeyOHXLGCSDOPKBOU-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.18
Rot. Bonds4

About 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide

4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 71584328) has the molecular formula C13H9F4NO2S2 and a molecular weight of 351.35 g/mol. Its IUPAC name is 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID71584328
Molecular FormulaC13H9F4NO2S2
Molecular Weight351.35 g/mol
Exact Mass351.00
IUPAC Name4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(SCc2ccccc2)c(F)c1F
InChIInChI=1S/C13H9F4NO2S2/c14-8-10(16)13(22(18,19)20)11(17)9(15)12(8)21-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,18,19,20)
InChIKeyOHXLGCSDOPKBOU-UHFFFAOYSA-N
XLogP3.18
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.18
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 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide (CID 71584328) is 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(SCc2ccccc2)c(F)c1F.
What is the InChIKey of 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is OHXLGCSDOPKBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2S2/c14-8-10(16)13(22(18,19)20)11(17)9(15)12(8)21-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,18,19,20).
What are the key properties of 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide?
4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 351.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 71584328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).