5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid

C12H12F2O5S — CID 62299060

IUPAC5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)c2ccc(F)cc2F)O1
InChIInChI=1S/C12H12F2O5S/c13-7-1-4-11(9(14)5-7)20(17,18)6-8-2-3-10(19-8)12(15)16/h1,4-5,8,10H,2-3,6H2,(H,15,16)
InChIKeyMNWYZZAIZXFJKM-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.37
Rot. Bonds4

About 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid

5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid (PubChem CID 62299060) has the molecular formula C12H12F2O5S and a molecular weight of 306.29 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
PubChem CID62299060
Molecular FormulaC12H12F2O5S
Molecular Weight306.29 g/mol
Exact Mass306.04
IUPAC Name5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)c2ccc(F)cc2F)O1
InChIInChI=1S/C12H12F2O5S/c13-7-1-4-11(9(14)5-7)20(17,18)6-8-2-3-10(19-8)12(15)16/h1,4-5,8,10H,2-3,6H2,(H,15,16)
InChIKeyMNWYZZAIZXFJKM-UHFFFAOYSA-N
XLogP1.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid (CID 62299060) is 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CS(=O)(=O)c2ccc(F)cc2F)O1.
What is the InChIKey of 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
The InChIKey is MNWYZZAIZXFJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O5S/c13-7-1-4-11(9(14)5-7)20(17,18)6-8-2-3-10(19-8)12(15)16/h1,4-5,8,10H,2-3,6H2,(H,15,16).
What are the key properties of 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid has a molecular weight of 306.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62299060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).