3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid

C12H11FN2O5S — CID 64889632

IUPAC3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESN#Cc1c(F)cccc1S(=O)(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H11FN2O5S/c13-9-2-1-3-10(8(9)6-14)21(18,19)15-12(11(16)17)4-5-20-7-12/h1-3,15H,4-5,7H2,(H,16,17)
InChIKeyXHHXMYZDLQXMBZ-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.22
Rot. Bonds4

About 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid

3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid (PubChem CID 64889632) has the molecular formula C12H11FN2O5S and a molecular weight of 314.29 g/mol. Its IUPAC name is 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
PubChem CID64889632
Molecular FormulaC12H11FN2O5S
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
SMILESN#Cc1c(F)cccc1S(=O)(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H11FN2O5S/c13-9-2-1-3-10(8(9)6-14)21(18,19)15-12(11(16)17)4-5-20-7-12/h1-3,15H,4-5,7H2,(H,16,17)
InChIKeyXHHXMYZDLQXMBZ-UHFFFAOYSA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid (CID 64889632) is 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid is N#Cc1c(F)cccc1S(=O)(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid?
The InChIKey is XHHXMYZDLQXMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5S/c13-9-2-1-3-10(8(9)6-14)21(18,19)15-12(11(16)17)4-5-20-7-12/h1-3,15H,4-5,7H2,(H,16,17).
What are the key properties of 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid?
3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-3-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64889632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).