2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide

C12H7F4NO2S2 — CID 71584203

IUPAC2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(Sc2ccccc2)c(F)c1F
InChIInChI=1S/C12H7F4NO2S2/c13-7-9(15)12(21(17,18)19)10(16)8(14)11(7)20-6-4-2-1-3-5-6/h1-5H,(H2,17,18,19)
InChIKeyOIDIBMYPDRHIGK-UHFFFAOYSA-N
MW337.32 g/mol
LogP3.04
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide

2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide (PubChem CID 71584203) has the molecular formula C12H7F4NO2S2 and a molecular weight of 337.32 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide
PubChem CID71584203
Molecular FormulaC12H7F4NO2S2
Molecular Weight337.32 g/mol
Exact Mass336.99
IUPAC Name2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(Sc2ccccc2)c(F)c1F
InChIInChI=1S/C12H7F4NO2S2/c13-7-9(15)12(21(17,18)19)10(16)8(14)11(7)20-6-4-2-1-3-5-6/h1-5H,(H2,17,18,19)
InChIKeyOIDIBMYPDRHIGK-UHFFFAOYSA-N
XLogP3.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 53.04
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 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide (CID 71584203) is 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(Sc2ccccc2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide?
The InChIKey is OIDIBMYPDRHIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO2S2/c13-7-9(15)12(21(17,18)19)10(16)8(14)11(7)20-6-4-2-1-3-5-6/h1-5H,(H2,17,18,19).
What are the key properties of 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide?
2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide has a molecular weight of 337.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-phenylsulfanylbenzenesulfonamide is sourced from PubChem (CID 71584203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).