(2,4-dichlorophenyl)methyl methanesulfonate

C8H8Cl2O3S — CID 112694556

IUPAC(2,4-dichlorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H8Cl2O3S/c1-14(11,12)13-5-6-2-3-7(9)4-8(6)10/h2-4H,5H2,1H3
InChIKeyISXMMSFKSSJDFJ-UHFFFAOYSA-N
MW255.12 g/mol
LogP2.47
Rot. Bonds3

About (2,4-dichlorophenyl)methyl methanesulfonate

(2,4-dichlorophenyl)methyl methanesulfonate (PubChem CID 112694556) has the molecular formula C8H8Cl2O3S and a molecular weight of 255.12 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl methanesulfonate
PubChem CID112694556
Molecular FormulaC8H8Cl2O3S
Molecular Weight255.12 g/mol
Exact Mass253.96
IUPAC Name(2,4-dichlorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H8Cl2O3S/c1-14(11,12)13-5-6-2-3-7(9)4-8(6)10/h2-4H,5H2,1H3
InChIKeyISXMMSFKSSJDFJ-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl methanesulfonate?
The IUPAC name of (2,4-dichlorophenyl)methyl methanesulfonate (CID 112694556) is (2,4-dichlorophenyl)methyl methanesulfonate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl methanesulfonate?
The canonical SMILES for (2,4-dichlorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl methanesulfonate?
The InChIKey is ISXMMSFKSSJDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O3S/c1-14(11,12)13-5-6-2-3-7(9)4-8(6)10/h2-4H,5H2,1H3.
What are the key properties of (2,4-dichlorophenyl)methyl methanesulfonate?
(2,4-dichlorophenyl)methyl methanesulfonate has a molecular weight of 255.12 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl methanesulfonate is sourced from PubChem (CID 112694556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).