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

C12H12F2O4S — CID 62300833

IUPAC5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)c2cc(F)ccc2F)O1
InChIInChI=1S/C12H12F2O4S/c13-7-1-3-9(14)11(5-7)19(17)6-8-2-4-10(18-8)12(15)16/h1,3,5,8,10H,2,4,6H2,(H,15,16)
InChIKeyPGPFYVFAUZYJGR-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.70
Rot. Bonds4

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

5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid (PubChem CID 62300833) has the molecular formula C12H12F2O4S and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
PubChem CID62300833
Molecular FormulaC12H12F2O4S
Molecular Weight290.29 g/mol
Exact Mass290.04
IUPAC Name5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)c2cc(F)ccc2F)O1
InChIInChI=1S/C12H12F2O4S/c13-7-1-3-9(14)11(5-7)19(17)6-8-2-4-10(18-8)12(15)16/h1,3,5,8,10H,2,4,6H2,(H,15,16)
InChIKeyPGPFYVFAUZYJGR-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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Related Compounds

5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
2-(4-Fluorophenyl)sulfanyl-5-oxooxolane-2-carboxylic acid
CID 10015262
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-[(3-Chloro-4-fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 55053841
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-[(3,4-Difluorophenyl)sulfonylmethyl]oxolane-2-carboxylic acid
CID 62298888
5-[(2,5-Difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62299047

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid (CID 62300833) is 5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CS(=O)c2cc(F)ccc2F)O1.
What is the InChIKey of 5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The InChIKey is PGPFYVFAUZYJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4S/c13-7-1-3-9(14)11(5-7)19(17)6-8-2-4-10(18-8)12(15)16/h1,3,5,8,10H,2,4,6H2,(H,15,16).
What are the key properties of 5-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
5-[(2,5-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-[(2,5-difluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62300833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).