2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide

C9H8FN2O4S+ — CID 91271079

IUPAC2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2coc[n+]2O)cc1F
InChIInChI=1S/C9H8FN2O4S/c10-7-3-6(8-4-16-5-12(8)13)1-2-9(7)17(11,14)15/h1-5,13H,(H2,11,14,15)/q+1
InChIKeyPIQGJFDSCJFJQN-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.26
Rot. Bonds2

About 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide

2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide (PubChem CID 91271079) has the molecular formula C9H8FN2O4S+ and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide
PubChem CID91271079
Molecular FormulaC9H8FN2O4S+
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Name2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2coc[n+]2O)cc1F
InChIInChI=1S/C9H8FN2O4S/c10-7-3-6(8-4-16-5-12(8)13)1-2-9(7)17(11,14)15/h1-5,13H,(H2,11,14,15)/q+1
InChIKeyPIQGJFDSCJFJQN-UHFFFAOYSA-N
XLogP0.26
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide (CID 91271079) is 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(-c2coc[n+]2O)cc1F.
What is the InChIKey of 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide?
The InChIKey is PIQGJFDSCJFJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN2O4S/c10-7-3-6(8-4-16-5-12(8)13)1-2-9(7)17(11,14)15/h1-5,13H,(H2,11,14,15)/q+1.
What are the key properties of 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide?
2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide has a molecular weight of 259.24 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxy-1,3-oxazol-3-ium-4-yl)benzenesulfonamide is sourced from PubChem (CID 91271079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).