2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid

C12H12FNO4S — CID 81228812

IUPAC2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H12FNO4S/c1-12(2,11(15)16)19(17,18)7-9-4-3-8(6-14)5-10(9)13/h3-5H,7H2,1-2H3,(H,15,16)
InChIKeyXMBVODQNKPKPCI-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.48
Rot. Bonds4

About 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid

2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid (PubChem CID 81228812) has the molecular formula C12H12FNO4S and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
PubChem CID81228812
Molecular FormulaC12H12FNO4S
Molecular Weight285.30 g/mol
Exact Mass285.05
IUPAC Name2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H12FNO4S/c1-12(2,11(15)16)19(17,18)7-9-4-3-8(6-14)5-10(9)13/h3-5H,7H2,1-2H3,(H,15,16)
InChIKeyXMBVODQNKPKPCI-UHFFFAOYSA-N
XLogP1.48
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
CID 64691816
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile
CID 61369516
3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 115619640
3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
CID 64691648
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265040
2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 106264100
4-cyano-2-fluorobenzenesulfonic acid
CID 58462884
4-bromo-2-tert-butyl-3-fluorobenzonitrile;2-(4-cyano-2-fluorophenyl)acetic acid
CID 158168826
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid
CID 175589874

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid (CID 81228812) is 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)Cc1ccc(C#N)cc1F.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid?
The InChIKey is XMBVODQNKPKPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4S/c1-12(2,11(15)16)19(17,18)7-9-4-3-8(6-14)5-10(9)13/h3-5H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid?
2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 81228812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).