3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile

C10H8F3NO3S — CID 79560097

IUPAC3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile
SMILESCOc1cccc(S(=O)(=O)C(C#N)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO3S/c1-17-7-3-2-4-8(5-7)18(15,16)9(6-14)10(11,12)13/h2-5,9H,1H3
InChIKeyOQWVUBUARRQCST-UHFFFAOYSA-N
MW279.24 g/mol
LogP1.92
Rot. Bonds3

About 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile

3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile (PubChem CID 79560097) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile
PubChem CID79560097
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Name3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile
SMILESCOc1cccc(S(=O)(=O)C(C#N)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO3S/c1-17-7-3-2-4-8(5-7)18(15,16)9(6-14)10(11,12)13/h2-5,9H,1H3
InChIKeyOQWVUBUARRQCST-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176
3-methoxybenzenesulfonamide
CID 14763060
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
CID 103366982
imino-(3-methoxyphenyl)-methyl-oxo-λ6-sulfane
CID 102433412
3-methoxybenzenesulfonamide;hydrochloride
CID 141115301
3-methoxy-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765548
dihydroxy-(3-methoxyphenyl)-methyl-λ4-sulfane
CID 58227638
(3-methoxyphenyl)sulfonyl-methylazanide
CID 59280617
N-tert-butyl-3-methoxybenzenesulfonamide
CID 10752756
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(2-chlorophenyl)sulfonyl-3,3,3-trifluoropropanenitrile
CID 79560006

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile (CID 79560097) is 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile is COc1cccc(S(=O)(=O)C(C#N)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile?
The InChIKey is OQWVUBUARRQCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S/c1-17-7-3-2-4-8(5-7)18(15,16)9(6-14)10(11,12)13/h2-5,9H,1H3.
What are the key properties of 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile?
3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile has a molecular weight of 279.24 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 3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 79560097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).