sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate

C4H2F7NaO — CID 87591018

IUPACsodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate
SMILES[Na+].[O-]C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C4H2F7O.Na/c5-1-2(6,7)3(8,9)4(10,11)12;/h1H2;/q-1;+1
InChIKeyVRLJVDPFUDVHMJ-UHFFFAOYSA-N
MW222.03 g/mol
LogP-1.82
Rot. Bonds3

About sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate

sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate (PubChem CID 87591018) has the molecular formula C4H2F7NaO and a molecular weight of 222.03 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate
PubChem CID87591018
Molecular FormulaC4H2F7NaO
Molecular Weight222.03 g/mol
Exact Mass221.99
IUPAC Namesodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate
SMILES[Na+].[O-]C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C4H2F7O.Na/c5-1-2(6,7)3(8,9)4(10,11)12;/h1H2;/q-1;+1
InChIKeyVRLJVDPFUDVHMJ-UHFFFAOYSA-N
XLogP-1.82
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 5-1.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate?
The IUPAC name of sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate (CID 87591018) is sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate.
What is the SMILES notation for sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate?
The canonical SMILES for sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate is [Na+].[O-]C(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate?
The InChIKey is VRLJVDPFUDVHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F7O.Na/c5-1-2(6,7)3(8,9)4(10,11)12;/h1H2;/q-1;+1.
What are the key properties of sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate?
sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate has a molecular weight of 222.03 g/mol, XLogP of -1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4-heptafluorobutan-1-olate is sourced from PubChem (CID 87591018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).