4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide

C13H8F5NO3S — CID 118729473

IUPAC4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H8F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-22-6-1-3-7(4-2-6)23(19,20)21/h1-4H,5H2,(H2,19,20,21)
InChIKeyFDNFXQNJWCRLJS-UHFFFAOYSA-N
MW353.27 g/mol
LogP2.61
Rot. Bonds4

About 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide

4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide (PubChem CID 118729473) has the molecular formula C13H8F5NO3S and a molecular weight of 353.27 g/mol. Its IUPAC name is 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide
PubChem CID118729473
Molecular FormulaC13H8F5NO3S
Molecular Weight353.27 g/mol
Exact Mass353.01
IUPAC Name4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H8F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-22-6-1-3-7(4-2-6)23(19,20)21/h1-4H,5H2,(H2,19,20,21)
InChIKeyFDNFXQNJWCRLJS-UHFFFAOYSA-N
XLogP2.61
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide?
The IUPAC name of 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide (CID 118729473) is 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide.
What is the SMILES notation for 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide?
The canonical SMILES for 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide?
The InChIKey is FDNFXQNJWCRLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO3S/c14-9-8(10(15)12(17)13(18)11(9)16)5-22-6-1-3-7(4-2-6)23(19,20)21/h1-4H,5H2,(H2,19,20,21).
What are the key properties of 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide?
4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide has a molecular weight of 353.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzenesulfonamide is sourced from PubChem (CID 118729473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).