2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid

C12H12FNO3S — CID 114014556

IUPAC2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H12FNO3S/c1-12(2,11(15)16)18(17)7-9-5-10(13)4-3-8(9)6-14/h3-5H,7H2,1-2H3,(H,15,16)
InChIKeyKFKRXNFGDPLVCA-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.81
Rot. Bonds4

About 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid

2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 114014556) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID114014556
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Name2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H12FNO3S/c1-12(2,11(15)16)18(17)7-9-5-10(13)4-3-8(9)6-14/h3-5H,7H2,1-2H3,(H,15,16)
InChIKeyKFKRXNFGDPLVCA-UHFFFAOYSA-N
XLogP1.81
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid (CID 114014556) is 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is KFKRXNFGDPLVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-12(2,11(15)16)18(17)7-9-5-10(13)4-3-8(9)6-14/h3-5H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid?
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 114014556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).