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

C12H12F2O3S — CID 62298877

IUPAC5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CSc2ccc(F)c(F)c2)O1
InChIInChI=1S/C12H12F2O3S/c13-9-3-2-8(5-10(9)14)18-6-7-1-4-11(17-7)12(15)16/h2-3,5,7,11H,1,4,6H2,(H,15,16)
InChIKeyIPGZERNZKAXGJW-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.69
Rot. Bonds4

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

5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid (PubChem CID 62298877) has the molecular formula C12H12F2O3S and a molecular weight of 274.29 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
PubChem CID62298877
Molecular FormulaC12H12F2O3S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CSc2ccc(F)c(F)c2)O1
InChIInChI=1S/C12H12F2O3S/c13-9-3-2-8(5-10(9)14)18-6-7-1-4-11(17-7)12(15)16/h2-3,5,7,11H,1,4,6H2,(H,15,16)
InChIKeyIPGZERNZKAXGJW-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.69
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)sulfanylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid (CID 62298877) is 5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CSc2ccc(F)c(F)c2)O1.
What is the InChIKey of 5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The InChIKey is IPGZERNZKAXGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3S/c13-9-3-2-8(5-10(9)14)18-6-7-1-4-11(17-7)12(15)16/h2-3,5,7,11H,1,4,6H2,(H,15,16).
What are the key properties of 5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
5-[(3,4-difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid has a molecular weight of 274.29 g/mol, XLogP of 2.69, 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)sulfanylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).