[2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate

C16H12F3NO4S — CID 86620100

IUPAC[2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C(F)(F)F)cc1Oc1cccc(C#N)c1
InChIInChI=1S/C16H12F3NO4S/c1-25(21,22)23-10-12-5-6-13(16(17,18)19)8-15(12)24-14-4-2-3-11(7-14)9-20/h2-8H,10H2,1H3
InChIKeyMQTFUUPHWGXPBF-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.85
Rot. Bonds5

About [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate

[2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate (PubChem CID 86620100) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate
PubChem CID86620100
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name[2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(C(F)(F)F)cc1Oc1cccc(C#N)c1
InChIInChI=1S/C16H12F3NO4S/c1-25(21,22)23-10-12-5-6-13(16(17,18)19)8-15(12)24-14-4-2-3-11(7-14)9-20/h2-8H,10H2,1H3
InChIKeyMQTFUUPHWGXPBF-UHFFFAOYSA-N
XLogP3.85
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile
CID 175763417
3-[(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)oxy]benzonitrile
CID 11680414
4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-(3-cyanophenoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 22596400
3-[[2-(trifluoromethyl)phenyl]methoxy]benzonitrile
CID 150029896
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
CID 102715183
4-(3-cyanophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66766760
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile
CID 171832453
[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate
CID 118484664
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea
CID 91668273
5-amino-2-(3-cyanophenoxy)benzenesulfonamide
CID 78985266
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate?
The IUPAC name of [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate (CID 86620100) is [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate.
What is the SMILES notation for [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate?
The canonical SMILES for [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(C(F)(F)F)cc1Oc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate?
The InChIKey is MQTFUUPHWGXPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c1-25(21,22)23-10-12-5-6-13(16(17,18)19)8-15(12)24-14-4-2-3-11(7-14)9-20/h2-8H,10H2,1H3.
What are the key properties of [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate?
[2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate has a molecular weight of 371.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanophenoxy)-4-(trifluoromethyl)phenyl]methyl methanesulfonate is sourced from PubChem (CID 86620100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).