2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile

C9H6F3NO3S — CID 68902102

IUPAC2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile
SMILESN#CC(OC(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H6F3NO3S/c10-9(11,12)16-8(6-13)17(14,15)7-4-2-1-3-5-7/h1-5,8H
InChIKeyMLMGIOZBUAZDOI-UHFFFAOYSA-N
MW265.21 g/mol
LogP1.85
Rot. Bonds3

About 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile

2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile (PubChem CID 68902102) has the molecular formula C9H6F3NO3S and a molecular weight of 265.21 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile
PubChem CID68902102
Molecular FormulaC9H6F3NO3S
Molecular Weight265.21 g/mol
Exact Mass265.00
IUPAC Name2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile
SMILESN#CC(OC(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H6F3NO3S/c10-9(11,12)16-8(6-13)17(14,15)7-4-2-1-3-5-7/h1-5,8H
InChIKeyMLMGIOZBUAZDOI-UHFFFAOYSA-N
XLogP1.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile (CID 68902102) is 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile is N#CC(OC(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile?
The InChIKey is MLMGIOZBUAZDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3S/c10-9(11,12)16-8(6-13)17(14,15)7-4-2-1-3-5-7/h1-5,8H.
What are the key properties of 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile?
2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile has a molecular weight of 265.21 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(trifluoromethoxy)acetonitrile is sourced from PubChem (CID 68902102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).