[3-(trifluoromethoxy)phenyl] methanesulfonate

C8H7F3O4S — CID 18424473

IUPAC[3-(trifluoromethoxy)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H7F3O4S/c1-16(12,13)15-7-4-2-3-6(5-7)14-8(9,10)11/h2-5H,1H3
InChIKeyDMEOCIJSRGLDQC-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.92
Rot. Bonds3

About [3-(trifluoromethoxy)phenyl] methanesulfonate

[3-(trifluoromethoxy)phenyl] methanesulfonate (PubChem CID 18424473) has the molecular formula C8H7F3O4S and a molecular weight of 256.20 g/mol. Its IUPAC name is [3-(trifluoromethoxy)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethoxy)phenyl] methanesulfonate
PubChem CID18424473
Molecular FormulaC8H7F3O4S
Molecular Weight256.20 g/mol
Exact Mass256.00
IUPAC Name[3-(trifluoromethoxy)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H7F3O4S/c1-16(12,13)15-7-4-2-3-6(5-7)14-8(9,10)11/h2-5H,1H3
InChIKeyDMEOCIJSRGLDQC-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
1-methyl-3-(trifluoromethoxy)benzene;sulfuryl dichloride
CID 161048134
(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
CID 158859249
CID 158859249
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
N-[3-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 63000026
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
ethane;3-(trifluoromethoxy)phenol
CID 143201974
N-(4-methylsulfonylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 24662483
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethoxy)phenyl] methanesulfonate?
The IUPAC name of [3-(trifluoromethoxy)phenyl] methanesulfonate (CID 18424473) is [3-(trifluoromethoxy)phenyl] methanesulfonate.
What is the SMILES notation for [3-(trifluoromethoxy)phenyl] methanesulfonate?
The canonical SMILES for [3-(trifluoromethoxy)phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(OC(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethoxy)phenyl] methanesulfonate?
The InChIKey is DMEOCIJSRGLDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4S/c1-16(12,13)15-7-4-2-3-6(5-7)14-8(9,10)11/h2-5H,1H3.
What are the key properties of [3-(trifluoromethoxy)phenyl] methanesulfonate?
[3-(trifluoromethoxy)phenyl] methanesulfonate has a molecular weight of 256.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethoxy)phenyl] methanesulfonate is sourced from PubChem (CID 18424473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).