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

C12H12F2O4S — CID 55054269

IUPAC5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)c2ccc(F)c(F)c2)O1
InChIInChI=1S/C12H12F2O4S/c13-9-3-2-8(5-10(9)14)19(17)6-7-1-4-11(18-7)12(15)16/h2-3,5,7,11H,1,4,6H2,(H,15,16)
InChIKeyBXFXKDVAKMKFIE-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.70
Rot. Bonds4

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

5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid (PubChem CID 55054269) has the molecular formula C12H12F2O4S and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
PubChem CID55054269
Molecular FormulaC12H12F2O4S
Molecular Weight290.29 g/mol
Exact Mass290.04
IUPAC Name5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)c2ccc(F)c(F)c2)O1
InChIInChI=1S/C12H12F2O4S/c13-9-3-2-8(5-10(9)14)19(17)6-7-1-4-11(18-7)12(15)16/h2-3,5,7,11H,1,4,6H2,(H,15,16)
InChIKeyBXFXKDVAKMKFIE-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid (CID 55054269) is 5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CS(=O)c2ccc(F)c(F)c2)O1.
What is the InChIKey of 5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The InChIKey is BXFXKDVAKMKFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4S/c13-9-3-2-8(5-10(9)14)19(17)6-7-1-4-11(18-7)12(15)16/h2-3,5,7,11H,1,4,6H2,(H,15,16).
What are the key properties of 5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid has a molecular weight of 290.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 55054269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).