2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid

C9H12F5NO5S — CID 154699596

IUPAC2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)C(F)(F)C(OCF)C(F)F)C(=O)O
InChIInChI=1S/C9H12F5NO5S/c1-4(16)15-5(8(17)18)2-21(19)9(13,14)6(7(11)12)20-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyFNTSAOIDRZFDOF-UHFFFAOYSA-N
MW341.25 g/mol
LogP0.49
Rot. Bonds9

About 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid

2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid (PubChem CID 154699596) has the molecular formula C9H12F5NO5S and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid
PubChem CID154699596
Molecular FormulaC9H12F5NO5S
Molecular Weight341.25 g/mol
Exact Mass341.04
IUPAC Name2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)C(F)(F)C(OCF)C(F)F)C(=O)O
InChIInChI=1S/C9H12F5NO5S/c1-4(16)15-5(8(17)18)2-21(19)9(13,14)6(7(11)12)20-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyFNTSAOIDRZFDOF-UHFFFAOYSA-N
XLogP0.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid?
The IUPAC name of 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid (CID 154699596) is 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid is CC(=O)NC(CS(=O)C(F)(F)C(OCF)C(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid?
The InChIKey is FNTSAOIDRZFDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO5S/c1-4(16)15-5(8(17)18)2-21(19)9(13,14)6(7(11)12)20-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid?
2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid has a molecular weight of 341.25 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid is sourced from PubChem (CID 154699596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).