4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid

C13H8F2N4O3S — CID 19897307

IUPAC4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2nc(F)nc(F)n2)c2ccccc12
InChIInChI=1S/C13H8F2N4O3S/c14-11-17-12(15)19-13(18-11)16-9-5-6-10(23(20,21)22)8-4-2-1-3-7(8)9/h1-6H,(H,20,21,22)(H,16,17,18,19)
InChIKeyQQMPYMMQOUGEIF-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.29
Rot. Bonds3

About 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid

4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid (PubChem CID 19897307) has the molecular formula C13H8F2N4O3S and a molecular weight of 338.30 g/mol. Its IUPAC name is 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
PubChem CID19897307
Molecular FormulaC13H8F2N4O3S
Molecular Weight338.30 g/mol
Exact Mass338.03
IUPAC Name4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2nc(F)nc(F)n2)c2ccccc12
InChIInChI=1S/C13H8F2N4O3S/c14-11-17-12(15)19-13(18-11)16-9-5-6-10(23(20,21)22)8-4-2-1-3-7(8)9/h1-6H,(H,20,21,22)(H,16,17,18,19)
InChIKeyQQMPYMMQOUGEIF-UHFFFAOYSA-N
XLogP2.29
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.29
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 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid?
The IUPAC name of 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid (CID 19897307) is 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid is O=S(=O)(O)c1ccc(Nc2nc(F)nc(F)n2)c2ccccc12.
What is the InChIKey of 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid?
The InChIKey is QQMPYMMQOUGEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O3S/c14-11-17-12(15)19-13(18-11)16-9-5-6-10(23(20,21)22)8-4-2-1-3-7(8)9/h1-6H,(H,20,21,22)(H,16,17,18,19).
What are the key properties of 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid?
4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid has a molecular weight of 338.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 19897307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).