ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

C6H8F9NO3S — CID 171922832

IUPACethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H7N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-3/h(H,14,15,16);2-3H2,1H3
InChIKeyCQKZBNVLODEMHQ-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.26
Rot. Bonds3

About ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid

ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 171922832) has the molecular formula C6H8F9NO3S and a molecular weight of 345.18 g/mol. Its IUPAC name is ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Nameethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID171922832
Molecular FormulaC6H8F9NO3S
Molecular Weight345.18 g/mol
Exact Mass345.01
IUPAC Nameethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESCCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C2H7N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-3/h(H,14,15,16);2-3H2,1H3
InChIKeyCQKZBNVLODEMHQ-UHFFFAOYSA-N
XLogP2.26
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 171922832) is ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is CCN.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is CQKZBNVLODEMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C2H7N/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-3/h(H,14,15,16);2-3H2,1H3.
What are the key properties of ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 345.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 171922832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).