3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile

C13H14FNO3S — CID 107766618

IUPAC3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
SMILESCC1OCCC1S(=O)(=O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO3S/c1-9-13(4-5-18-9)19(16,17)8-11-3-2-10(7-15)6-12(11)14/h2-3,6,9,13H,4-5,8H2,1H3
InChIKeyLEZDSZKRVMMFLZ-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.79
Rot. Bonds3

About 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile

3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile (PubChem CID 107766618) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
PubChem CID107766618
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
SMILESCC1OCCC1S(=O)(=O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FNO3S/c1-9-13(4-5-18-9)19(16,17)8-11-3-2-10(7-15)6-12(11)14/h2-3,6,9,13H,4-5,8H2,1H3
InChIKeyLEZDSZKRVMMFLZ-UHFFFAOYSA-N
XLogP1.79
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
CID 107766631
3-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile
CID 113336436
methyl 2-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzoate
CID 107746480
4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
CID 64691816
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
2-[4-[(2-methyloxolan-3-yl)sulfonylmethyl]phenyl]acetic acid
CID 107746538
4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile
CID 61369516
2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81228812
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
CID 64691648
4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
CID 114486064
3-(chloromethylsulfonyl)-2-methyloxolane
CID 107746968

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile (CID 107766618) is 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile is CC1OCCC1S(=O)(=O)Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile?
The InChIKey is LEZDSZKRVMMFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-9-13(4-5-18-9)19(16,17)8-11-3-2-10(7-15)6-12(11)14/h2-3,6,9,13H,4-5,8H2,1H3.
What are the key properties of 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile?
3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile has a molecular weight of 283.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyloxolan-3-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 107766618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).