1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate

C10H10ClF3O3S — CID 134588654

IUPAC1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C10H10ClF3O3S/c1-6(17-18(2,15)16)8-5-7(11)3-4-9(8)10(12,13)14/h3-6H,1-2H3
InChIKeyGLRZDYWBAIBKEI-UHFFFAOYSA-N
MW302.70 g/mol
LogP3.40
Rot. Bonds3

About 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate

1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate (PubChem CID 134588654) has the molecular formula C10H10ClF3O3S and a molecular weight of 302.70 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate
PubChem CID134588654
Molecular FormulaC10H10ClF3O3S
Molecular Weight302.70 g/mol
Exact Mass302.00
IUPAC Name1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C10H10ClF3O3S/c1-6(17-18(2,15)16)8-5-7(11)3-4-9(8)10(12,13)14/h3-6H,1-2H3
InChIKeyGLRZDYWBAIBKEI-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 53.40
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

1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 122575203
1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate
CID 58532496
1-[2-(trifluoromethyl)phenyl]ethyl trifluoromethanesulfonate
CID 102621523
[(1S)-1-(2,3,5-trifluorophenyl)ethyl] methanesulfonate
CID 140831110
1-[2-(trifluoromethyl)phenyl]propyl methanesulfonate
CID 122475545
1-(5-chloro-2-fluorophenyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 114886168
4-chloro-2-methyl-1-(trifluoromethyl)benzene
CID 12712338
1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820394
4-chloro-2-(2-methylpropyl)-1-(trifluoromethyl)benzene
CID 118359594
1-(2,5-dimethylphenyl)ethyl methanesulfonate
CID 102620749
4-chloro-2-ethyl-1-(trifluoromethyl)benzene;ethane
CID 144850606
4-chloro-N-(2-methoxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 102697538

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate (CID 134588654) is 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate is CC(OS(C)(=O)=O)c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate?
The InChIKey is GLRZDYWBAIBKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3O3S/c1-6(17-18(2,15)16)8-5-7(11)3-4-9(8)10(12,13)14/h3-6H,1-2H3.
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate?
1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate has a molecular weight of 302.70 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate is sourced from PubChem (CID 134588654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).