(N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid

C10H8Cl2N4O3S — CID 14951685

IUPAC(N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid
SMILESO=S(=O)(O)CN(c1ccccc1)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H8Cl2N4O3S/c11-8-13-9(12)15-10(14-8)16(6-20(17,18)19)7-4-2-1-3-5-7/h1-5H,6H2,(H,17,18,19)
InChIKeyHDWOZTJONKQRMD-UHFFFAOYSA-N
MW335.17 g/mol
LogP2.16
Rot. Bonds4

About (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid

(N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid (PubChem CID 14951685) has the molecular formula C10H8Cl2N4O3S and a molecular weight of 335.17 g/mol. Its IUPAC name is (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid.

Molecular Properties

Compound Name(N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid
PubChem CID14951685
Molecular FormulaC10H8Cl2N4O3S
Molecular Weight335.17 g/mol
Exact Mass333.97
IUPAC Name(N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid
SMILESO=S(=O)(O)CN(c1ccccc1)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H8Cl2N4O3S/c11-8-13-9(12)15-10(14-8)16(6-20(17,18)19)7-4-2-1-3-5-7/h1-5H,6H2,(H,17,18,19)
InChIKeyHDWOZTJONKQRMD-UHFFFAOYSA-N
XLogP2.16
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 52.16
H-Bond Donors ≤ 51
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 (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid?
The IUPAC name of (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid (CID 14951685) is (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid.
What is the SMILES notation for (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid?
The canonical SMILES for (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid is O=S(=O)(O)CN(c1ccccc1)c1nc(Cl)nc(Cl)n1.
What is the InChIKey of (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid?
The InChIKey is HDWOZTJONKQRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4O3S/c11-8-13-9(12)15-10(14-8)16(6-20(17,18)19)7-4-2-1-3-5-7/h1-5H,6H2,(H,17,18,19).
What are the key properties of (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid?
(N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid has a molecular weight of 335.17 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid is sourced from PubChem (CID 14951685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).