4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid

C9H11F2NO5S — CID 166289271

IUPAC4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(CC(=O)O)(NS(=O)(=O)c1ccoc1)C(F)F
InChIInChI=1S/C9H11F2NO5S/c1-9(8(10)11,4-7(13)14)12-18(15,16)6-2-3-17-5-6/h2-3,5,8,12H,4H2,1H3,(H,13,14)
InChIKeyGAEVDQRATIYJCG-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.06
Rot. Bonds6

About 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid

4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid (PubChem CID 166289271) has the molecular formula C9H11F2NO5S and a molecular weight of 283.25 g/mol. Its IUPAC name is 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid
PubChem CID166289271
Molecular FormulaC9H11F2NO5S
Molecular Weight283.25 g/mol
Exact Mass283.03
IUPAC Name4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(CC(=O)O)(NS(=O)(=O)c1ccoc1)C(F)F
InChIInChI=1S/C9H11F2NO5S/c1-9(8(10)11,4-7(13)14)12-18(15,16)6-2-3-17-5-6/h2-3,5,8,12H,4H2,1H3,(H,13,14)
InChIKeyGAEVDQRATIYJCG-UHFFFAOYSA-N
XLogP1.06
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid (CID 166289271) is 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid is CC(CC(=O)O)(NS(=O)(=O)c1ccoc1)C(F)F.
What is the InChIKey of 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is GAEVDQRATIYJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO5S/c1-9(8(10)11,4-7(13)14)12-18(15,16)6-2-3-17-5-6/h2-3,5,8,12H,4H2,1H3,(H,13,14).
What are the key properties of 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid?
4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 283.25 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(furan-3-ylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 166289271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).