5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid

C10H6Cl2N4O6S — CID 139959851

IUPAC5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid
SMILESO=C(O)c1cc(Nc2nc(Cl)nc(Cl)n2)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C10H6Cl2N4O6S/c11-8-14-9(12)16-10(15-8)13-3-1-4(7(18)19)6(17)5(2-3)23(20,21)22/h1-2,17H,(H,18,19)(H,20,21,22)(H,13,14,15,16)
InChIKeyDWTOQIFJHHBYMV-UHFFFAOYSA-N
MW381.15 g/mol
LogP1.57
Rot. Bonds4

About 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid (PubChem CID 139959851) has the molecular formula C10H6Cl2N4O6S and a molecular weight of 381.15 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid.

Molecular Properties

Compound Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid
PubChem CID139959851
Molecular FormulaC10H6Cl2N4O6S
Molecular Weight381.15 g/mol
Exact Mass379.94
IUPAC Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid
SMILESO=C(O)c1cc(Nc2nc(Cl)nc(Cl)n2)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C10H6Cl2N4O6S/c11-8-14-9(12)16-10(15-8)13-3-1-4(7(18)19)6(17)5(2-3)23(20,21)22/h1-2,17H,(H,18,19)(H,20,21,22)(H,13,14,15,16)
InChIKeyDWTOQIFJHHBYMV-UHFFFAOYSA-N
XLogP1.57
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.15
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid?
The IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid (CID 139959851) is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid.
What is the SMILES notation for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid?
The canonical SMILES for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid is O=C(O)c1cc(Nc2nc(Cl)nc(Cl)n2)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid?
The InChIKey is DWTOQIFJHHBYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4O6S/c11-8-14-9(12)16-10(15-8)13-3-1-4(7(18)19)6(17)5(2-3)23(20,21)22/h1-2,17H,(H,18,19)(H,20,21,22)(H,13,14,15,16).
What are the key properties of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid?
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid has a molecular weight of 381.15 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-3-sulfobenzoic acid is sourced from PubChem (CID 139959851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).