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

C12H13FO4S — CID 62299429

IUPAC5-[(4-fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
SMILESC1CC(OC1CS(=O)C2=CC=C(C=C2)F)C(=O)O
InChIInChI=1S/C12H13FO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-2,4-5,9,11H,3,6-7H2,(H,14,15)
InChIKeyXZFWXYXWZZNCKB-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.10
Rot. Bonds4

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

5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid (PubChem CID 62299429) has the molecular formula C12H13FO4S and a molecular weight of 272.29 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
PubChem CID62299429
Molecular FormulaC12H13FO4S
Molecular Weight272.29 g/mol
Exact Mass272.05
IUPAC Name5-[(4-fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid
SMILESC1CC(OC1CS(=O)C2=CC=C(C=C2)F)C(=O)O
InChIInChI=1S/C12H13FO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-2,4-5,9,11H,3,6-7H2,(H,14,15)
InChIKeyXZFWXYXWZZNCKB-UHFFFAOYSA-N
XLogP1.10
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity328

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid (CID 62299429) is 5-[(4-fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid is C1CC(OC1CS(=O)C2=CC=C(C=C2)F)C(=O)O.
What is the InChIKey of 5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
The InChIKey is XZFWXYXWZZNCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-2,4-5,9,11H,3,6-7H2,(H,14,15).
What are the key properties of 5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid?
5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid has a molecular weight of 272.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-Fluorophenyl)sulfinylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62299429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).