[2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate

C9H9Cl3O3S — CID 121404038

IUPAC[2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate
SMILESCS(=O)(=O)OC(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3O3S/c1-16(13,14)15-9(5-10)7-3-2-6(11)4-8(7)12/h2-4,9H,5H2,1H3
InChIKeyRLMONYZNSJOXOH-UHFFFAOYSA-N
MW303.59 g/mol
LogP3.25
Rot. Bonds4

About [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate

[2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate (PubChem CID 121404038) has the molecular formula C9H9Cl3O3S and a molecular weight of 303.59 g/mol. Its IUPAC name is [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate
PubChem CID121404038
Molecular FormulaC9H9Cl3O3S
Molecular Weight303.59 g/mol
Exact Mass301.93
IUPAC Name[2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate
SMILESCS(=O)(=O)OC(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl3O3S/c1-16(13,14)15-9(5-10)7-3-2-6(11)4-8(7)12/h2-4,9H,5H2,1H3
InChIKeyRLMONYZNSJOXOH-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.59
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate?
The IUPAC name of [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate (CID 121404038) is [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate?
The canonical SMILES for [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate is CS(=O)(=O)OC(CCl)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate?
The InChIKey is RLMONYZNSJOXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O3S/c1-16(13,14)15-9(5-10)7-3-2-6(11)4-8(7)12/h2-4,9H,5H2,1H3.
What are the key properties of [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate?
[2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate has a molecular weight of 303.59 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 121404038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).