(2,3,6-trichlorophenyl)methyl methanesulfonate

C8H7Cl3O3S — CID 139714395

IUPAC(2,3,6-trichlorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H7Cl3O3S/c1-15(12,13)14-4-5-6(9)2-3-7(10)8(5)11/h2-3H,4H2,1H3
InChIKeyBMRLTGMXWRSGMF-UHFFFAOYSA-N
MW289.57 g/mol
LogP3.12
Rot. Bonds3

About (2,3,6-trichlorophenyl)methyl methanesulfonate

(2,3,6-trichlorophenyl)methyl methanesulfonate (PubChem CID 139714395) has the molecular formula C8H7Cl3O3S and a molecular weight of 289.57 g/mol. Its IUPAC name is (2,3,6-trichlorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2,3,6-trichlorophenyl)methyl methanesulfonate
PubChem CID139714395
Molecular FormulaC8H7Cl3O3S
Molecular Weight289.57 g/mol
Exact Mass287.92
IUPAC Name(2,3,6-trichlorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C8H7Cl3O3S/c1-15(12,13)14-4-5-6(9)2-3-7(10)8(5)11/h2-3H,4H2,1H3
InChIKeyBMRLTGMXWRSGMF-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.57
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,3,6-trichlorophenyl)methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trichlorophenyl)methyl methanesulfonate?
The IUPAC name of (2,3,6-trichlorophenyl)methyl methanesulfonate (CID 139714395) is (2,3,6-trichlorophenyl)methyl methanesulfonate.
What is the SMILES notation for (2,3,6-trichlorophenyl)methyl methanesulfonate?
The canonical SMILES for (2,3,6-trichlorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of (2,3,6-trichlorophenyl)methyl methanesulfonate?
The InChIKey is BMRLTGMXWRSGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O3S/c1-15(12,13)14-4-5-6(9)2-3-7(10)8(5)11/h2-3H,4H2,1H3.
What are the key properties of (2,3,6-trichlorophenyl)methyl methanesulfonate?
(2,3,6-trichlorophenyl)methyl methanesulfonate has a molecular weight of 289.57 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trichlorophenyl)methyl methanesulfonate is sourced from PubChem (CID 139714395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).