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

C4H2F7NaO — CID 23675226

IUPACsodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate
SMILES[Na+].[O-]CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H2F7O.Na/c5-2(6,1-12)3(7,8)4(9,10)11;/h1H2;/q-1;+1
InChIKeyFYTDJGNMHARBBV-UHFFFAOYSA-N
MW222.03 g/mol
LogP-1.82
Rot. Bonds2

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

sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate (PubChem CID 23675226) has the molecular formula C4H2F7NaO and a molecular weight of 222.03 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate
PubChem CID23675226
Molecular FormulaC4H2F7NaO
Molecular Weight222.03 g/mol
Exact Mass221.99
IUPAC Namesodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate
SMILES[Na+].[O-]CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H2F7O.Na/c5-2(6,1-12)3(7,8)4(9,10)11;/h1H2;/q-1;+1
InChIKeyFYTDJGNMHARBBV-UHFFFAOYSA-N
XLogP-1.82
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Related Compounds

4-(Difluoromethoxy)-1,1,1,2,2,3,3-heptafluorobutane
CID 19063484
1,1,1,2,2,3,3-Heptafluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)butane
CID 75360833
4-(1,2,2,2-Tetrafluoroethoxy)perfluorobutane
CID 15789091
Sodium;2,2,3,3,3-pentafluoropropan-1-olate
CID 23687168
2,2,3,3-Tetrafluoropropoxysodium
CID 23688787
Sodium heptafluorobutoxide
CID 87591018
1,1,1,2,3,3-Hexafluoro-4-(trifluoromethoxy)butane
CID 19063458
4-(Difluoromethoxy)-1,1,1,2,3,3-hexafluorobutane
CID 2774979
1,1,1,2,3,3-Hexafluoro-4-(fluoromethoxy)butane
CID 13508567
1-(Difluoromethoxy)-1,2,2,3,4,4-hexafluorobutane
CID 17981106
1,1,1,2,2,3,3-Heptafluoro-4-(fluoromethoxy)butane
CID 19063449
1,1,2,3,3-Pentafluoro-4-(trifluoromethoxy)butane
CID 19063453

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate?
The IUPAC name of sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate (CID 23675226) is sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate.
What is the SMILES notation for sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate?
The canonical SMILES for sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate is [Na+].[O-]CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate?
The InChIKey is FYTDJGNMHARBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F7O.Na/c5-2(6,1-12)3(7,8)4(9,10)11;/h1H2;/q-1;+1.
What are the key properties of sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate?
sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate has a molecular weight of 222.03 g/mol, XLogP of -1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,4-heptafluorobutan-1-olate is sourced from PubChem (CID 23675226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).