3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid

C7H8F9NO5S2 — CID 139596628

IUPAC3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F9NO5S2/c8-4(9,6(12,13)14)5(10,11)7(15,16)24(21,22)17-2-1-3-23(18,19)20/h17H,1-3H2,(H,18,19,20)
InChIKeyPNGHFDKTDSVOEV-UHFFFAOYSA-N
MW421.26 g/mol
LogP1.61
Rot. Bonds8

About 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid (PubChem CID 139596628) has the molecular formula C7H8F9NO5S2 and a molecular weight of 421.26 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid
PubChem CID139596628
Molecular FormulaC7H8F9NO5S2
Molecular Weight421.26 g/mol
Exact Mass420.97
IUPAC Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F9NO5S2/c8-4(9,6(12,13)14)5(10,11)7(15,16)24(21,22)17-2-1-3-23(18,19)20/h17H,1-3H2,(H,18,19,20)
InChIKeyPNGHFDKTDSVOEV-UHFFFAOYSA-N
XLogP1.61
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid (CID 139596628) is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is PNGHFDKTDSVOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F9NO5S2/c8-4(9,6(12,13)14)5(10,11)7(15,16)24(21,22)17-2-1-3-23(18,19)20/h17H,1-3H2,(H,18,19,20).
What are the key properties of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 421.26 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 139596628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).