4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile

C14H14F3NO3S — CID 118434458

IUPAC4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C#N)C1
InChIInChI=1S/C14H14F3NO3S/c1-13(5-6-21-11(8-13)9-18)22(19,20)12-4-2-3-10(7-12)14(15,16)17/h2-4,7,11H,5-6,8H2,1H3
InChIKeyCULRNGCREGKNIZ-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.94
Rot. Bonds2

About 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile

4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile (PubChem CID 118434458) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
PubChem CID118434458
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C#N)C1
InChIInChI=1S/C14H14F3NO3S/c1-13(5-6-21-11(8-13)9-18)22(19,20)12-4-2-3-10(7-12)14(15,16)17/h2-4,7,11H,5-6,8H2,1H3
InChIKeyCULRNGCREGKNIZ-UHFFFAOYSA-N
XLogP2.94
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene
CID 71865106
4-[(Oxolan-2-yl)methanesulfonyl]-2-(trifluoromethyl)benzonitrile
CID 86789212
(1R,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile
CID 66918765
(1S,2R,4R)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carbonitrile
CID 68789400
2-(1-Methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)oxirane
CID 86655265
2-Cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432395
(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methyl methanesulfonate
CID 118432583
4-ethyl-4-(3-(trifluoromethyl)-phenyl-sulfonyl)tetrahydro-2H-pyran-2-carbonitrile
CID 118434249
2-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118445047
2,4-Dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118445107
2-(Butoxymethyl)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118448441
2-(Butoxymethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118448442

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile?
The IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile (CID 118434458) is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile.
What is the SMILES notation for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile?
The canonical SMILES for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C#N)C1.
What is the InChIKey of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile?
The InChIKey is CULRNGCREGKNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3S/c1-13(5-6-21-11(8-13)9-18)22(19,20)12-4-2-3-10(7-12)14(15,16)17/h2-4,7,11H,5-6,8H2,1H3.
What are the key properties of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile?
4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile has a molecular weight of 333.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonitrile is sourced from PubChem (CID 118434458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).