3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid

C8H12F3NO6S — CID 79792680

IUPAC3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid
SMILESCOC(=O)CCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO6S/c1-7(6(14)15,8(9,10)11)12-19(16,17)4-3-5(13)18-2/h12H,3-4H2,1-2H3,(H,14,15)
InChIKeyFFCDXGRMWYBJNR-UHFFFAOYSA-N
MW307.25 g/mol
LogP-0.13
Rot. Bonds6

About 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 79792680) has the molecular formula C8H12F3NO6S and a molecular weight of 307.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID79792680
Molecular FormulaC8H12F3NO6S
Molecular Weight307.25 g/mol
Exact Mass307.03
IUPAC Name3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid
SMILESCOC(=O)CCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO6S/c1-7(6(14)15,8(9,10)11)12-19(16,17)4-3-5(13)18-2/h12H,3-4H2,1-2H3,(H,14,15)
InChIKeyFFCDXGRMWYBJNR-UHFFFAOYSA-N
XLogP-0.13
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid (CID 79792680) is 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid is COC(=O)CCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is FFCDXGRMWYBJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO6S/c1-7(6(14)15,8(9,10)11)12-19(16,17)4-3-5(13)18-2/h12H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 307.25 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79792680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).