2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid

C14H14F5NO6S — CID 76717395

IUPAC2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid
SMILESCC(=O)OC(C(=O)O)C1OCCN(c2ccc(S(F)(F)(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H14F5NO6S/c1-8(21)26-12(14(23)24)11-13(22)20(6-7-25-11)9-2-4-10(5-3-9)27(15,16,17,18)19/h2-5,11-12H,6-7H2,1H3,(H,23,24)
InChIKeyGQPZQAHUFXSDIO-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.09
Rot. Bonds5

About 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid

2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid (PubChem CID 76717395) has the molecular formula C14H14F5NO6S and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid
PubChem CID76717395
Molecular FormulaC14H14F5NO6S
Molecular Weight419.32 g/mol
Exact Mass419.05
IUPAC Name2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid
SMILESCC(=O)OC(C(=O)O)C1OCCN(c2ccc(S(F)(F)(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H14F5NO6S/c1-8(21)26-12(14(23)24)11-13(22)20(6-7-25-11)9-2-4-10(5-3-9)27(15,16,17,18)19/h2-5,11-12H,6-7H2,1H3,(H,23,24)
InChIKeyGQPZQAHUFXSDIO-UHFFFAOYSA-N
XLogP3.09
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid (CID 76717395) is 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid is CC(=O)OC(C(=O)O)C1OCCN(c2ccc(S(F)(F)(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid?
The InChIKey is GQPZQAHUFXSDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO6S/c1-8(21)26-12(14(23)24)11-13(22)20(6-7-25-11)9-2-4-10(5-3-9)27(15,16,17,18)19/h2-5,11-12H,6-7H2,1H3,(H,23,24).
What are the key properties of 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid?
2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid has a molecular weight of 419.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 76717395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).