sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate

C4H2Cl2F5NaO — CID 134894294

IUPACsodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate
SMILES[Na+].[O-]CC(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C4H2Cl2F5O.Na/c5-3(9,4(6,10)11)2(7,8)1-12;/h1H2;/q-1;+1
InChIKeyUSROOPMGRUEZCX-UHFFFAOYSA-N
MW254.94 g/mol
LogP-1.28
Rot. Bonds3

About sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate

sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate (PubChem CID 134894294) has the molecular formula C4H2Cl2F5NaO and a molecular weight of 254.94 g/mol. Its IUPAC name is sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate.

Molecular Properties

Compound Namesodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate
PubChem CID134894294
Molecular FormulaC4H2Cl2F5NaO
Molecular Weight254.94 g/mol
Exact Mass253.93
IUPAC Namesodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate
SMILES[Na+].[O-]CC(F)(F)C(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C4H2Cl2F5O.Na/c5-3(9,4(6,10)11)2(7,8)1-12;/h1H2;/q-1;+1
InChIKeyUSROOPMGRUEZCX-UHFFFAOYSA-N
XLogP-1.28
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.94
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1,2,3,4-tetrachloro-1,1,2,3,4,4-hexafluorobutane
CID 98047490
1,2-dichloro-1,1,2,2-tetrafluoroethane
CID 6429
potassium 2,2,2-trifluoroethanolate
CID 23675374
1,1,1,2-tetrachloro-2,2-difluoroethane
CID 6426
1-bromo-3,4-dichloro-1,1,2,2,3,4,4-heptafluorobutane
CID 139890181
chloro(fluoro)methane;1-chloro-1,1,2,2,2-pentafluoroethane
CID 157372946
1,2-dichloro-3-(2-chloro-1,1,2,2-tetrafluoroethoxy)-1,1,2,3,3-pentafluoropropane
CID 102345712
1,6-dichloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
CID 2736851
5-chloro-2,2,3,3,4,4,5,5-octafluoropentan-1-ol
CID 75406208
1,2,3-trichloro-1,1,2,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane
CID 59509974
1,1-dichloro-1,2,2,2-tetrafluoroethane;1,2-dichloro-1,1,2,2-tetrafluoroethane
CID 76970302
1,1,4,4-tetrachloro-1,4-difluorobutane
CID 19764101

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate?
The IUPAC name of sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate (CID 134894294) is sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate.
What is the SMILES notation for sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate?
The canonical SMILES for sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate is [Na+].[O-]CC(F)(F)C(F)(Cl)C(F)(F)Cl.
What is the InChIKey of sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate?
The InChIKey is USROOPMGRUEZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl2F5O.Na/c5-3(9,4(6,10)11)2(7,8)1-12;/h1H2;/q-1;+1.
What are the key properties of sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate?
sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate has a molecular weight of 254.94 g/mol, XLogP of -1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-dichloro-2,2,3,4,4-pentafluorobutan-1-olate is sourced from PubChem (CID 134894294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).