3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

C10H9FN4O3S — CID 21343175

IUPAC3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESCc1nc(F)nc(Nc2cccc(S(=O)(=O)O)c2)n1
InChIInChI=1S/C10H9FN4O3S/c1-6-12-9(11)15-10(13-6)14-7-3-2-4-8(5-7)19(16,17)18/h2-5H,1H3,(H,16,17,18)(H,12,13,14,15)
InChIKeyCKDDTPPDCGUFOX-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.31
Rot. Bonds3

About 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (PubChem CID 21343175) has the molecular formula C10H9FN4O3S and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
PubChem CID21343175
Molecular FormulaC10H9FN4O3S
Molecular Weight284.27 g/mol
Exact Mass284.04
IUPAC Name3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESCc1nc(F)nc(Nc2cccc(S(=O)(=O)O)c2)n1
InChIInChI=1S/C10H9FN4O3S/c1-6-12-9(11)15-10(13-6)14-7-3-2-4-8(5-7)19(16,17)18/h2-5H,1H3,(H,16,17,18)(H,12,13,14,15)
InChIKeyCKDDTPPDCGUFOX-UHFFFAOYSA-N
XLogP1.31
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (CID 21343175) is 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is Cc1nc(F)nc(Nc2cccc(S(=O)(=O)O)c2)n1.
What is the InChIKey of 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The InChIKey is CKDDTPPDCGUFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O3S/c1-6-12-9(11)15-10(13-6)14-7-3-2-4-8(5-7)19(16,17)18/h2-5H,1H3,(H,16,17,18)(H,12,13,14,15).
What are the key properties of 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid has a molecular weight of 284.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 21343175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).