4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid

C12H11FN2O5S — CID 66240672

IUPAC4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESN#Cc1cc(S(=O)(=O)NC2COCC2C(=O)O)ccc1F
InChIInChI=1S/C12H11FN2O5S/c13-10-2-1-8(3-7(10)4-14)21(18,19)15-11-6-20-5-9(11)12(16)17/h1-3,9,11,15H,5-6H2,(H,16,17)
InChIKeyIZFLRJAIYDVJDC-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.08
Rot. Bonds4

About 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid

4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid (PubChem CID 66240672) has the molecular formula C12H11FN2O5S and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
PubChem CID66240672
Molecular FormulaC12H11FN2O5S
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESN#Cc1cc(S(=O)(=O)NC2COCC2C(=O)O)ccc1F
InChIInChI=1S/C12H11FN2O5S/c13-10-2-1-8(3-7(10)4-14)21(18,19)15-11-6-20-5-9(11)12(16)17/h1-3,9,11,15H,5-6H2,(H,16,17)
InChIKeyIZFLRJAIYDVJDC-UHFFFAOYSA-N
XLogP0.08
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid (CID 66240672) is 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid is N#Cc1cc(S(=O)(=O)NC2COCC2C(=O)O)ccc1F.
What is the InChIKey of 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid?
The InChIKey is IZFLRJAIYDVJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5S/c13-10-2-1-8(3-7(10)4-14)21(18,19)15-11-6-20-5-9(11)12(16)17/h1-3,9,11,15H,5-6H2,(H,16,17).
What are the key properties of 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid?
4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66240672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).