2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile

C10H8F3NO3S — CID 118335163

IUPAC2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile
SMILESCOc1cccc(C(F)(F)F)c1S(=O)(=O)CC#N
InChIInChI=1S/C10H8F3NO3S/c1-17-8-4-2-3-7(10(11,12)13)9(8)18(15,16)6-5-14/h2-4H,6H2,1H3
InChIKeyKLIMKORPFSOLRU-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.01
Rot. Bonds3

About 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile

2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile (PubChem CID 118335163) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile
PubChem CID118335163
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Name2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile
SMILESCOc1cccc(C(F)(F)F)c1S(=O)(=O)CC#N
InChIInChI=1S/C10H8F3NO3S/c1-17-8-4-2-3-7(10(11,12)13)9(8)18(15,16)6-5-14/h2-4H,6H2,1H3
InChIKeyKLIMKORPFSOLRU-UHFFFAOYSA-N
XLogP2.01
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
CID 2774768
[methoxy(propan-2-yloxy)phosphoryl]methyl 2-methoxy-6-(trifluoromethyl)benzenesulfonate
CID 54511442
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037
2-methoxy-6-(trifluoromethyl)benzenethiol
CID 18417566
1-cyano-N-(2-hydroxy-6-methoxyphenyl)methanesulfonamide
CID 114764782
2-isocyanato-1-methoxy-3-(trifluoromethyl)benzene
CID 170997128
2-[3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 131869127
2-(2-methoxy-4,5-dimethylphenyl)sulfonylacetonitrile
CID 28753057
2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
CID 116853688
1-[2-methoxy-6-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117369605
2-methoxy-6-(trifluoromethoxy)benzenesulfonamide
CID 125434816
2-cyano-6-(trifluoromethyl)benzenesulfonamide
CID 171028588

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile?
The IUPAC name of 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile (CID 118335163) is 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile.
What is the SMILES notation for 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile?
The canonical SMILES for 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile is COc1cccc(C(F)(F)F)c1S(=O)(=O)CC#N.
What is the InChIKey of 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile?
The InChIKey is KLIMKORPFSOLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S/c1-17-8-4-2-3-7(10(11,12)13)9(8)18(15,16)6-5-14/h2-4H,6H2,1H3.
What are the key properties of 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile?
2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile has a molecular weight of 279.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-(trifluoromethyl)phenyl]sulfonylacetonitrile is sourced from PubChem (CID 118335163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).