[2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate

C14H10F4O3S — CID 52873031

IUPAC[2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate
SMILESO=S(=O)(Cc1ccccc1F)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F4O3S/c15-12-7-3-1-5-10(12)9-22(19,20)21-13-8-4-2-6-11(13)14(16,17)18/h1-8H,9H2
InChIKeyIXABTKHXZDIKQZ-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.75
Rot. Bonds4

About [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate

[2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate (PubChem CID 52873031) has the molecular formula C14H10F4O3S and a molecular weight of 334.29 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate
PubChem CID52873031
Molecular FormulaC14H10F4O3S
Molecular Weight334.29 g/mol
Exact Mass334.03
IUPAC Name[2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate
SMILESO=S(=O)(Cc1ccccc1F)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F4O3S/c15-12-7-3-1-5-10(12)9-22(19,20)21-13-8-4-2-6-11(13)14(16,17)18/h1-8H,9H2
InChIKeyIXABTKHXZDIKQZ-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.75
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

ethyl [2-(trifluoromethyl)phenyl]methanesulfonate
CID 159838378
bis(2-fluorophenyl) methanedisulfonate
CID 90195170
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
CID 87942465
1-fluoro-2-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 60777072
[2-(trifluoromethyl)phenyl] 3-sulfamoylbenzenesulfonate
CID 31110062
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
N-(2-aminoethyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 120998849
1-fluoro-2-(trifluoromethyl)benzene;hydrochloride
CID 174766885
2,2-difluoro-2-[2-(trifluoromethyl)phenoxy]acetic acid
CID 43651852
2-fluoro-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]aniline
CID 63505393
3-fluoro-4-[[2-(trifluoromethyl)phenoxy]methyl]phenol
CID 117219491

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate?
The IUPAC name of [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate (CID 52873031) is [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate is O=S(=O)(Cc1ccccc1F)Oc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate?
The InChIKey is IXABTKHXZDIKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4O3S/c15-12-7-3-1-5-10(12)9-22(19,20)21-13-8-4-2-6-11(13)14(16,17)18/h1-8H,9H2.
What are the key properties of [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate?
[2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate has a molecular weight of 334.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate is sourced from PubChem (CID 52873031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).