methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate

C12H7Cl6N3O3S — CID 58719245

IUPACmethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C12H7Cl6N3O3S/c1-24-25(22,23)7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3
InChIKeyQSDGIFSPNRORGF-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.53
Rot. Bonds3

About methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate

methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate (PubChem CID 58719245) has the molecular formula C12H7Cl6N3O3S and a molecular weight of 485.99 g/mol. Its IUPAC name is methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate
PubChem CID58719245
Molecular FormulaC12H7Cl6N3O3S
Molecular Weight485.99 g/mol
Exact Mass482.83
IUPAC Namemethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C12H7Cl6N3O3S/c1-24-25(22,23)7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3
InChIKeyQSDGIFSPNRORGF-UHFFFAOYSA-N
XLogP4.53
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate?
The IUPAC name of methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate (CID 58719245) is methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate.
What is the SMILES notation for methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate?
The canonical SMILES for methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate is COS(=O)(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate?
The InChIKey is QSDGIFSPNRORGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl6N3O3S/c1-24-25(22,23)7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3.
What are the key properties of methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate?
methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate has a molecular weight of 485.99 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate is sourced from PubChem (CID 58719245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).