4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid

C16H10N6O6S2 — CID 57120992

IUPAC4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ncnc(-c2ccc3ccc(-c4ncnc(S(=O)(=O)O)n4)cc3c2)n1
InChIInChI=1S/C16H10N6O6S2/c23-29(24,25)15-19-7-17-13(21-15)10-3-1-9-2-4-11(6-12(9)5-10)14-18-8-20-16(22-14)30(26,27)28/h1-8H,(H,23,24,25)(H,26,27,28)
InChIKeyDHCOJSWVRABYMY-UHFFFAOYSA-N
MW446.43 g/mol
LogP1.04
Rot. Bonds4

About 4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid

4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid (PubChem CID 57120992) has the molecular formula C16H10N6O6S2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid
PubChem CID57120992
Molecular FormulaC16H10N6O6S2
Molecular Weight446.43 g/mol
Exact Mass446.01
IUPAC Name4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid
SMILESO=S(=O)(O)c1ncnc(-c2ccc3ccc(-c4ncnc(S(=O)(=O)O)n4)cc3c2)n1
InChIInChI=1S/C16H10N6O6S2/c23-29(24,25)15-19-7-17-13(21-15)10-3-1-9-2-4-11(6-12(9)5-10)14-18-8-20-16(22-14)30(26,27)28/h1-8H,(H,23,24,25)(H,26,27,28)
InChIKeyDHCOJSWVRABYMY-UHFFFAOYSA-N
XLogP1.04
TPSA186.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid (CID 57120992) is 4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid is O=S(=O)(O)c1ncnc(-c2ccc3ccc(-c4ncnc(S(=O)(=O)O)n4)cc3c2)n1.
What is the InChIKey of 4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid?
The InChIKey is DHCOJSWVRABYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O6S2/c23-29(24,25)15-19-7-17-13(21-15)10-3-1-9-2-4-11(6-12(9)5-10)14-18-8-20-16(22-14)30(26,27)28/h1-8H,(H,23,24,25)(H,26,27,28).
What are the key properties of 4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid?
4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid has a molecular weight of 446.43 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-sulfo-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 57120992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).