2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid

C12H13FO4S — CID 11701763

IUPAC2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(=O)OC(C)(CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H13FO4S/c1-8(14)17-12(2,11(15)16)7-18-10-5-3-9(13)4-6-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyIFYGCEJTXCZEPF-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.32
Rot. Bonds5

About 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid

2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 11701763) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid
PubChem CID11701763
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC Name2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(=O)OC(C)(CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H13FO4S/c1-8(14)17-12(2,11(15)16)7-18-10-5-3-9(13)4-6-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyIFYGCEJTXCZEPF-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid (CID 11701763) is 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid is CC(=O)OC(C)(CSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is IFYGCEJTXCZEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-8(14)17-12(2,11(15)16)7-18-10-5-3-9(13)4-6-10/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 11701763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).