4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid

C10H7F2N3O3S — CID 91807841

IUPAC4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2nc(F)cc(F)n2)cc1
InChIInChI=1S/C10H7F2N3O3S/c11-8-5-9(12)15-10(14-8)13-6-1-3-7(4-2-6)19(16,17)18/h1-5H,(H,13,14,15)(H,16,17,18)
InChIKeyIHVZIVQTFRDBDN-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.75
Rot. Bonds3

About 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid

4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid (PubChem CID 91807841) has the molecular formula C10H7F2N3O3S and a molecular weight of 287.25 g/mol. Its IUPAC name is 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid
PubChem CID91807841
Molecular FormulaC10H7F2N3O3S
Molecular Weight287.25 g/mol
Exact Mass287.02
IUPAC Name4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2nc(F)cc(F)n2)cc1
InChIInChI=1S/C10H7F2N3O3S/c11-8-5-9(12)15-10(14-8)13-6-1-3-7(4-2-6)19(16,17)18/h1-5H,(H,13,14,15)(H,16,17,18)
InChIKeyIHVZIVQTFRDBDN-UHFFFAOYSA-N
XLogP1.75
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid (CID 91807841) is 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2nc(F)cc(F)n2)cc1.
What is the InChIKey of 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid?
The InChIKey is IHVZIVQTFRDBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O3S/c11-8-5-9(12)15-10(14-8)13-6-1-3-7(4-2-6)19(16,17)18/h1-5H,(H,13,14,15)(H,16,17,18).
What are the key properties of 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid?
4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid has a molecular weight of 287.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 91807841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).