4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate

C10H8FN4O2S- — CID 163647339

IUPAC4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate
SMILESCc1nc(F)nc(Nc2ccc(S(=O)[O-])cc2)n1
InChIInChI=1S/C10H9FN4O2S/c1-6-12-9(11)15-10(13-6)14-7-2-4-8(5-3-7)18(16)17/h2-5H,1H3,(H,16,17)(H,12,13,14,15)/p-1
InChIKeyLXMPYVVBPPNDGL-UHFFFAOYSA-M
MW267.26 g/mol
LogP1.30
Rot. Bonds3

About 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate

4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate (PubChem CID 163647339) has the molecular formula C10H8FN4O2S- and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate.

Molecular Properties

Compound Name4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate
PubChem CID163647339
Molecular FormulaC10H8FN4O2S-
Molecular Weight267.26 g/mol
Exact Mass267.04
IUPAC Name4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate
SMILESCc1nc(F)nc(Nc2ccc(S(=O)[O-])cc2)n1
InChIInChI=1S/C10H9FN4O2S/c1-6-12-9(11)15-10(13-6)14-7-2-4-8(5-3-7)18(16)17/h2-5H,1H3,(H,16,17)(H,12,13,14,15)/p-1
InChIKeyLXMPYVVBPPNDGL-UHFFFAOYSA-M
XLogP1.30
TPSA90.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate?
The IUPAC name of 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate (CID 163647339) is 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate.
What is the SMILES notation for 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate?
The canonical SMILES for 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate is Cc1nc(F)nc(Nc2ccc(S(=O)[O-])cc2)n1.
What is the InChIKey of 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate?
The InChIKey is LXMPYVVBPPNDGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9FN4O2S/c1-6-12-9(11)15-10(13-6)14-7-2-4-8(5-3-7)18(16)17/h2-5H,1H3,(H,16,17)(H,12,13,14,15)/p-1.
What are the key properties of 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate?
4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate has a molecular weight of 267.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfinate is sourced from PubChem (CID 163647339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).