[2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate

C9H8ClF3O3S — CID 22388116

IUPAC[2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H8ClF3O3S/c1-17(14,15)16-5-6-2-3-7(4-8(6)10)9(11,12)13/h2-4H,5H2,1H3
InChIKeyBWNBZYYBSLJXQC-UHFFFAOYSA-N
MW288.67 g/mol
LogP2.84
Rot. Bonds3

About [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate

[2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate (PubChem CID 22388116) has the molecular formula C9H8ClF3O3S and a molecular weight of 288.67 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate
PubChem CID22388116
Molecular FormulaC9H8ClF3O3S
Molecular Weight288.67 g/mol
Exact Mass287.98
IUPAC Name[2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H8ClF3O3S/c1-17(14,15)16-5-6-2-3-7(4-8(6)10)9(11,12)13/h2-4H,5H2,1H3
InChIKeyBWNBZYYBSLJXQC-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 52.84
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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Related Compounds

3-Chloro-4-(trifluoromethyl)benzyl alcohol
CID 44557937
(4-Methylphenyl)methyl trifluoromethanesulfonate
CID 22244910
(4-Chlorophenyl)methyl trifluoromethanesulfonate
CID 22244920
1-(2,6-Dichloro-3-fluorophenyl)ethyl methanesulfonate
CID 58532496
1-(3-Chlorophenyl)ethenyl trifluoromethanesulfonate
CID 85845663
4-Chlorobenzyl methanesulfonate
CID 10889455
Methanesulfonic acid 4-(trifluoromethyl)benzyl ester
CID 5314284
(4-Chlorophenyl)methyl trifluoromethanesulfinate
CID 14897616
[(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate
CID 122383658
1-(3,5-Dichlorophenyl)ethenyl trifluoromethanesulfonate
CID 162412067
1-Butyl-2-chloro-4-(trifluoromethoxymethyl)benzene
CID 176438164
(2,4-Dichlorophenyl)methyl methanesulfonate
CID 112694556

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate?
The IUPAC name of [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate (CID 22388116) is [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate.
What is the SMILES notation for [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate?
The canonical SMILES for [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate?
The InChIKey is BWNBZYYBSLJXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O3S/c1-17(14,15)16-5-6-2-3-7(4-8(6)10)9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate?
[2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate has a molecular weight of 288.67 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(trifluoromethyl)phenyl]methyl methanesulfonate is sourced from PubChem (CID 22388116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).