4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid

C12H13FO3S — CID 61344023

IUPAC4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(F)cc2)CCOCC1
InChIInChI=1S/C12H13FO3S/c13-9-1-3-10(4-2-9)17-12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)
InChIKeyFEZCICUJXLFCLL-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.55
Rot. Bonds3

About 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid

4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid (PubChem CID 61344023) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid
PubChem CID61344023
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(F)cc2)CCOCC1
InChIInChI=1S/C12H13FO3S/c13-9-1-3-10(4-2-9)17-12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)
InChIKeyFEZCICUJXLFCLL-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid (CID 61344023) is 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid is O=C(O)C1(Sc2ccc(F)cc2)CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid?
The InChIKey is FEZCICUJXLFCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c13-9-1-3-10(4-2-9)17-12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15).
What are the key properties of 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid?
4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyloxane-4-carboxylic acid is sourced from PubChem (CID 61344023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).