5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid

C12H12F2O5S — CID 62298888

IUPAC5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)c2ccc(F)c(F)c2)O1
InChIInChI=1S/C12H12F2O5S/c13-9-3-2-8(5-10(9)14)20(17,18)6-7-1-4-11(19-7)12(15)16/h2-3,5,7,11H,1,4,6H2,(H,15,16)
InChIKeyYUUKSJIPFSVCMG-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.37
Rot. Bonds4

About 5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid

5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid (PubChem CID 62298888) has the molecular formula C12H12F2O5S and a molecular weight of 306.29 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
PubChem CID62298888
Molecular FormulaC12H12F2O5S
Molecular Weight306.29 g/mol
Exact Mass306.04
IUPAC Name5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)c2ccc(F)c(F)c2)O1
InChIInChI=1S/C12H12F2O5S/c13-9-3-2-8(5-10(9)14)20(17,18)6-7-1-4-11(19-7)12(15)16/h2-3,5,7,11H,1,4,6H2,(H,15,16)
InChIKeyYUUKSJIPFSVCMG-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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Related Compounds

5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
2-(2,4-Difluorophenyl)sulfanyl-5-oxooxolane-2-carboxylic acid
CID 10265341
2-(4-Fluorophenyl)sulfonyl-5-oxooxolane-2-carboxylic acid
CID 23075202
2-(2,4-Difluorophenyl)sulfonyl-5-oxooxolane-2-carboxylic acid
CID 23075205
5-[(2-Fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
CID 55054170
5-[(3,4-Difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
CID 55054269
5-[(4-Fluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
CID 62298362
5-[(3,4-Difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62298877
5-[(2,5-Difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62299047
5-[(2,4-Difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62299048
5-[(2,4-Difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
CID 62299060
5-[[3-(Trifluoromethyl)phenyl]sulfanylmethyl]oxolane-2-carboxylic acid
CID 62299226

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid (CID 62298888) is 5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CS(=O)(=O)c2ccc(F)c(F)c2)O1.
What is the InChIKey of 5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
The InChIKey is YUUKSJIPFSVCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O5S/c13-9-3-2-8(5-10(9)14)20(17,18)6-7-1-4-11(19-7)12(15)16/h2-3,5,7,11H,1,4,6H2,(H,15,16).
What are the key properties of 5-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid?
5-[(3,4-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-[(3,4-difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).