4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid

C13H8FN3O6S2 — CID 54117453

IUPAC4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(-c3ncnc(F)n3)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H8FN3O6S2/c14-13-16-6-15-12(17-13)11-5-9(25(21,22)23)4-7-3-8(24(18,19)20)1-2-10(7)11/h1-6H,(H,18,19,20)(H,21,22,23)
InChIKeyLHQQDGSJHGNLAU-UHFFFAOYSA-N
MW385.35 g/mol
LogP1.32
Rot. Bonds3

About 4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid

4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid (PubChem CID 54117453) has the molecular formula C13H8FN3O6S2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid
PubChem CID54117453
Molecular FormulaC13H8FN3O6S2
Molecular Weight385.35 g/mol
Exact Mass384.98
IUPAC Name4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(-c3ncnc(F)n3)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C13H8FN3O6S2/c14-13-16-6-15-12(17-13)11-5-9(25(21,22)23)4-7-3-8(24(18,19)20)1-2-10(7)11/h1-6H,(H,18,19,20)(H,21,22,23)
InChIKeyLHQQDGSJHGNLAU-UHFFFAOYSA-N
XLogP1.32
TPSA147.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid (CID 54117453) is 4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2c(-c3ncnc(F)n3)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid?
The InChIKey is LHQQDGSJHGNLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O6S2/c14-13-16-6-15-12(17-13)11-5-9(25(21,22)23)4-7-3-8(24(18,19)20)1-2-10(7)11/h1-6H,(H,18,19,20)(H,21,22,23).
What are the key properties of 4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid?
4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid has a molecular weight of 385.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-1,3,5-triazin-2-yl)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 54117453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).