2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid

C7H8F8N2O8S3 — CID 170261913

IUPAC2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC(F)(F)C(=O)O
InChIInChI=1S/C7H8F8N2O8S3/c1-26(20,21)17-28(24,25)7(14,15)5(10,11)6(12,13)27(22,23)16-2-4(8,9)3(18)19/h16-17H,2H2,1H3,(H,18,19)
InChIKeyMVSWPLBANRRBGK-UHFFFAOYSA-N
MW496.33 g/mol
LogP-0.67
Rot. Bonds10

About 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid

2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid (PubChem CID 170261913) has the molecular formula C7H8F8N2O8S3 and a molecular weight of 496.33 g/mol. Its IUPAC name is 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid
PubChem CID170261913
Molecular FormulaC7H8F8N2O8S3
Molecular Weight496.33 g/mol
Exact Mass495.93
IUPAC Name2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC(F)(F)C(=O)O
InChIInChI=1S/C7H8F8N2O8S3/c1-26(20,21)17-28(24,25)7(14,15)5(10,11)6(12,13)27(22,23)16-2-4(8,9)3(18)19/h16-17H,2H2,1H3,(H,18,19)
InChIKeyMVSWPLBANRRBGK-UHFFFAOYSA-N
XLogP-0.67
TPSA163.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid (CID 170261913) is 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid is CS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid?
The InChIKey is MVSWPLBANRRBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F8N2O8S3/c1-26(20,21)17-28(24,25)7(14,15)5(10,11)6(12,13)27(22,23)16-2-4(8,9)3(18)19/h16-17H,2H2,1H3,(H,18,19).
What are the key properties of 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid?
2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid has a molecular weight of 496.33 g/mol, XLogP of -0.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 170261913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).