5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid

C12H13FO3S — CID 62300990

IUPAC5-[(4-fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESC1CC(OC1CSC2=CC=C(C=C2)F)C(=O)O
InChIInChI=1S/C12H13FO3S/c13-8-1-4-10(5-2-8)17-7-9-3-6-11(16-9)12(14)15/h1-2,4-5,9,11H,3,6-7H2,(H,14,15)
InChIKeyOLBHWFCNFXARJQ-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.60
Rot. Bonds4

About 5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid

5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid (PubChem CID 62300990) has the molecular formula C12H13FO3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
PubChem CID62300990
Molecular FormulaC12H13FO3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name5-[(4-fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESC1CC(OC1CSC2=CC=C(C=C2)F)C(=O)O
InChIInChI=1S/C12H13FO3S/c13-8-1-4-10(5-2-8)17-7-9-3-6-11(16-9)12(14)15/h1-2,4-5,9,11H,3,6-7H2,(H,14,15)
InChIKeyOLBHWFCNFXARJQ-UHFFFAOYSA-N
XLogP2.60
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity266

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid (CID 62300990) is 5-[(4-fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid is C1CC(OC1CSC2=CC=C(C=C2)F)C(=O)O.
What is the InChIKey of 5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The InChIKey is OLBHWFCNFXARJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c13-8-1-4-10(5-2-8)17-7-9-3-6-11(16-9)12(14)15/h1-2,4-5,9,11H,3,6-7H2,(H,14,15).
What are the key properties of 5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid has a molecular weight of 256.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62300990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).