1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate

C10H9F5O3S — CID 122575203

IUPAC1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C10H9F5O3S/c1-5(18-19(2,16)17)9-7(11)3-6(4-8(9)12)10(13,14)15/h3-5H,1-2H3
InChIKeyGZWACIIWZAGUEI-UHFFFAOYSA-N
MW304.24 g/mol
LogP3.02
Rot. Bonds3

About 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate

1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate (PubChem CID 122575203) has the molecular formula C10H9F5O3S and a molecular weight of 304.24 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
PubChem CID122575203
Molecular FormulaC10H9F5O3S
Molecular Weight304.24 g/mol
Exact Mass304.02
IUPAC Name1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C10H9F5O3S/c1-5(18-19(2,16)17)9-7(11)3-6(4-8(9)12)10(13,14)15/h3-5H,1-2H3
InChIKeyGZWACIIWZAGUEI-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 53.02
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-(2,4,6-trifluorophenyl)ethyl methanesulfonate
CID 22182424
1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl methanesulfonate
CID 134588654
1-(2,6-dichloro-3-fluorophenyl)ethyl methanesulfonate
CID 58532496
[(1S)-1-(2,3,5-trifluorophenyl)ethyl] methanesulfonate
CID 140831110
1-(4-fluorophenyl)ethyl methanesulfonate
CID 23188672
1-(4-tert-butylphenyl)ethyl methanesulfonate
CID 102620879
[(1S)-1-[4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] methanesulfonate
CID 86718618
2,6-difluoro-N-propan-2-yl-N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 166329949
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 167791905
1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate
CID 54378838

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate?
The IUPAC name of 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate (CID 122575203) is 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate.
What is the SMILES notation for 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate?
The canonical SMILES for 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate is CC(OS(C)(=O)=O)c1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate?
The InChIKey is GZWACIIWZAGUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O3S/c1-5(18-19(2,16)17)9-7(11)3-6(4-8(9)12)10(13,14)15/h3-5H,1-2H3.
What are the key properties of 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate?
1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate has a molecular weight of 304.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl methanesulfonate is sourced from PubChem (CID 122575203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).