(4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid

C9H6F2N4O3S — CID 19878640

IUPAC(4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid
SMILESO=S(=O)(O)N(c1ccccc1)c1nc(F)nc(F)n1
InChIInChI=1S/C9H6F2N4O3S/c10-7-12-8(11)14-9(13-7)15(19(16,17)18)6-4-2-1-3-5-6/h1-5H,(H,16,17,18)
InChIKeyZRGZYODLIRYJNQ-UHFFFAOYSA-N
MW288.24 g/mol
LogP1.09
Rot. Bonds3

About (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid

(4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid (PubChem CID 19878640) has the molecular formula C9H6F2N4O3S and a molecular weight of 288.24 g/mol. Its IUPAC name is (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid.

Molecular Properties

Compound Name(4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid
PubChem CID19878640
Molecular FormulaC9H6F2N4O3S
Molecular Weight288.24 g/mol
Exact Mass288.01
IUPAC Name(4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid
SMILESO=S(=O)(O)N(c1ccccc1)c1nc(F)nc(F)n1
InChIInChI=1S/C9H6F2N4O3S/c10-7-12-8(11)14-9(13-7)15(19(16,17)18)6-4-2-1-3-5-6/h1-5H,(H,16,17,18)
InChIKeyZRGZYODLIRYJNQ-UHFFFAOYSA-N
XLogP1.09
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid?
The IUPAC name of (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid (CID 19878640) is (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid.
What is the SMILES notation for (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid?
The canonical SMILES for (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid is O=S(=O)(O)N(c1ccccc1)c1nc(F)nc(F)n1.
What is the InChIKey of (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid?
The InChIKey is ZRGZYODLIRYJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N4O3S/c10-7-12-8(11)14-9(13-7)15(19(16,17)18)6-4-2-1-3-5-6/h1-5H,(H,16,17,18).
What are the key properties of (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid?
(4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid has a molecular weight of 288.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluoro-1,3,5-triazin-2-yl)-phenylsulfamic acid is sourced from PubChem (CID 19878640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).