3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile

C15H12FNO2S — CID 64691648

IUPAC3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1cccc(S(=O)(=O)Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H12FNO2S/c1-11-3-2-4-14(7-11)20(18,19)10-13-6-5-12(9-17)8-15(13)16/h2-8H,10H2,1H3
InChIKeyUDISDTNEDXBWMF-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.98
Rot. Bonds3

About 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile

3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile (PubChem CID 64691648) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
PubChem CID64691648
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
SMILESCc1cccc(S(=O)(=O)Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H12FNO2S/c1-11-3-2-4-14(7-11)20(18,19)10-13-6-5-12(9-17)8-15(13)16/h2-8H,10H2,1H3
InChIKeyUDISDTNEDXBWMF-UHFFFAOYSA-N
XLogP2.98
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile
CID 64692867
4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile
CID 61369516
5-methyl-2-[(3-methylphenyl)sulfonylmethyl]aniline
CID 173185828
4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
CID 64691816
2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81228812
4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114485209
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide
CID 63359526
3-chloro-5-[(2,4-difluorophenyl)methylsulfonyl]benzonitrile
CID 158690266
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
CID 61036267
N-(2-cyano-3-fluorophenyl)-3-methylbenzenesulfonamide
CID 43580569

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile (CID 64691648) is 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile is Cc1cccc(S(=O)(=O)Cc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile?
The InChIKey is UDISDTNEDXBWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c1-11-3-2-4-14(7-11)20(18,19)10-13-6-5-12(9-17)8-15(13)16/h2-8H,10H2,1H3.
What are the key properties of 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile?
3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile has a molecular weight of 289.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 64691648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).