5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid

C12H13FO5S — CID 55054170

IUPAC5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)c2ccccc2F)O1
InChIInChI=1S/C12H13FO5S/c13-9-3-1-2-4-11(9)19(16,17)7-8-5-6-10(18-8)12(14)15/h1-4,8,10H,5-7H2,(H,14,15)
InChIKeyKBUMJEISUXOKHK-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.23
Rot. Bonds4

About 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid

5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid (PubChem CID 55054170) has the molecular formula C12H13FO5S and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
PubChem CID55054170
Molecular FormulaC12H13FO5S
Molecular Weight288.30 g/mol
Exact Mass288.05
IUPAC Name5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)c2ccccc2F)O1
InChIInChI=1S/C12H13FO5S/c13-9-3-1-2-4-11(9)19(16,17)7-8-5-6-10(18-8)12(14)15/h1-4,8,10H,5-7H2,(H,14,15)
InChIKeyKBUMJEISUXOKHK-UHFFFAOYSA-N
XLogP1.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid (CID 55054170) is 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CS(=O)(=O)c2ccccc2F)O1.
What is the InChIKey of 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
The InChIKey is KBUMJEISUXOKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5S/c13-9-3-1-2-4-11(9)19(16,17)7-8-5-6-10(18-8)12(14)15/h1-4,8,10H,5-7H2,(H,14,15).
What are the key properties of 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 55054170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).