4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid

C18H17FO3S — CID 20658773

IUPAC4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(c2cccc(Sc3ccc(F)cc3)c2)CCOCC1
InChIInChI=1S/C18H17FO3S/c19-14-4-6-15(7-5-14)23-16-3-1-2-13(12-16)18(17(20)21)8-10-22-11-9-18/h1-7,12H,8-11H2,(H,20,21)
InChIKeyNIRTXPLQYNTBHC-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.11
Rot. Bonds4

About 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid

4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid (PubChem CID 20658773) has the molecular formula C18H17FO3S and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid
PubChem CID20658773
Molecular FormulaC18H17FO3S
Molecular Weight332.40 g/mol
Exact Mass332.09
IUPAC Name4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(c2cccc(Sc3ccc(F)cc3)c2)CCOCC1
InChIInChI=1S/C18H17FO3S/c19-14-4-6-15(7-5-14)23-16-3-1-2-13(12-16)18(17(20)21)8-10-22-11-9-18/h1-7,12H,8-11H2,(H,20,21)
InChIKeyNIRTXPLQYNTBHC-UHFFFAOYSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid (CID 20658773) is 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid is O=C(O)C1(c2cccc(Sc3ccc(F)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid?
The InChIKey is NIRTXPLQYNTBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3S/c19-14-4-6-15(7-5-14)23-16-3-1-2-13(12-16)18(17(20)21)8-10-22-11-9-18/h1-7,12H,8-11H2,(H,20,21).
What are the key properties of 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid?
4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfanylphenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 20658773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).