2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide

C13H8F5NO3S — CID 23400351

IUPAC2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C13H8F5NO3S/c1-5-2-3-6(4-7(5)20)19-23(21,22)13-11(17)9(15)8(14)10(16)12(13)18/h2-4,19-20H,1H3
InChIKeyJQVJQYWOXDGOGX-UHFFFAOYSA-N
MW353.27 g/mol
LogP3.20
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide

2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide (PubChem CID 23400351) has the molecular formula C13H8F5NO3S and a molecular weight of 353.27 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
PubChem CID23400351
Molecular FormulaC13H8F5NO3S
Molecular Weight353.27 g/mol
Exact Mass353.01
IUPAC Name2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C13H8F5NO3S/c1-5-2-3-6(4-7(5)20)19-23(21,22)13-11(17)9(15)8(14)10(16)12(13)18/h2-4,19-20H,1H3
InChIKeyJQVJQYWOXDGOGX-UHFFFAOYSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.20
H-Bond Donors ≤ 52
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 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide (CID 23400351) is 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide?
The InChIKey is JQVJQYWOXDGOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO3S/c1-5-2-3-6(4-7(5)20)19-23(21,22)13-11(17)9(15)8(14)10(16)12(13)18/h2-4,19-20H,1H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide has a molecular weight of 353.27 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 23400351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).