2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate

C10H9Cl2F3O3S — CID 54133423

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9Cl2F3O3S/c1-19(16,17)18-3-2-7-8(11)4-6(5-9(7)12)10(13,14)15/h4-5H,2-3H2,1H3
InChIKeyNVYXUMOQGAGYLK-UHFFFAOYSA-N
MW337.15 g/mol
LogP3.53
Rot. Bonds4

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate (PubChem CID 54133423) has the molecular formula C10H9Cl2F3O3S and a molecular weight of 337.15 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
PubChem CID54133423
Molecular FormulaC10H9Cl2F3O3S
Molecular Weight337.15 g/mol
Exact Mass335.96
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9Cl2F3O3S/c1-19(16,17)18-3-2-7-8(11)4-6(5-9(7)12)10(13,14)15/h4-5H,2-3H2,1H3
InChIKeyNVYXUMOQGAGYLK-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 53.53
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-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate (CID 54133423) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate is CS(=O)(=O)OCCc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate?
The InChIKey is NVYXUMOQGAGYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2F3O3S/c1-19(16,17)18-3-2-7-8(11)4-6(5-9(7)12)10(13,14)15/h4-5H,2-3H2,1H3.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate has a molecular weight of 337.15 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate is sourced from PubChem (CID 54133423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).