2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid

C5H4F7NO4S — CID 163324088

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F7NO4S/c6-3(7,4(8,9)10)5(11,12)18(16,17)13-1-2(14)15/h13H,1H2,(H,14,15)
InChIKeyMXFTXMQPMJCELP-UHFFFAOYSA-N
MW307.14 g/mol
LogP0.78
Rot. Bonds5

About 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid

2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid (PubChem CID 163324088) has the molecular formula C5H4F7NO4S and a molecular weight of 307.14 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid
PubChem CID163324088
Molecular FormulaC5H4F7NO4S
Molecular Weight307.14 g/mol
Exact Mass306.97
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H4F7NO4S/c6-3(7,4(8,9)10)5(11,12)18(16,17)13-1-2(14)15/h13H,1H2,(H,14,15)
InChIKeyMXFTXMQPMJCELP-UHFFFAOYSA-N
XLogP0.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid (CID 163324088) is 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid is O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid?
The InChIKey is MXFTXMQPMJCELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F7NO4S/c6-3(7,4(8,9)10)5(11,12)18(16,17)13-1-2(14)15/h13H,1H2,(H,14,15).
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid?
2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid has a molecular weight of 307.14 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)acetic acid is sourced from PubChem (CID 163324088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).