2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid

C6H4F9NO4S — CID 10784527

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F9NO4S/c7-3(8,5(11,12)13)4(9,10)6(14,15)21(19,20)16-1-2(17)18/h16H,1H2,(H,17,18)
InChIKeyIIJKOWPVAXZAKE-UHFFFAOYSA-N
MW357.15 g/mol
LogP1.42
Rot. Bonds6

About 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid

2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid (PubChem CID 10784527) has the molecular formula C6H4F9NO4S and a molecular weight of 357.15 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid
PubChem CID10784527
Molecular FormulaC6H4F9NO4S
Molecular Weight357.15 g/mol
Exact Mass356.97
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4F9NO4S/c7-3(8,5(11,12)13)4(9,10)6(14,15)21(19,20)16-1-2(17)18/h16H,1H2,(H,17,18)
InChIKeyIIJKOWPVAXZAKE-UHFFFAOYSA-N
XLogP1.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 51.42
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-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid (CID 10784527) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid is O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid?
The InChIKey is IIJKOWPVAXZAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F9NO4S/c7-3(8,5(11,12)13)4(9,10)6(14,15)21(19,20)16-1-2(17)18/h16H,1H2,(H,17,18).
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid has a molecular weight of 357.15 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetic acid is sourced from PubChem (CID 10784527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).