sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate

C4H4FNaO2 — CID 67083304

IUPACsodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H]1F.[Na+]
InChIInChI=1S/C4H5FO2.Na/c5-3-1-2(3)4(6)7;/h2-3H,1H2,(H,6,7);/q;+1/p-1/t2-,3+;/m1./s1
InChIKeyXCCVQIBTGQGCFI-MUWMCQJSSA-M
MW126.06 g/mol
LogP-3.90
Rot. Bonds1

About sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate

sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate (PubChem CID 67083304) has the molecular formula C4H4FNaO2 and a molecular weight of 126.06 g/mol. Its IUPAC name is sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate
PubChem CID67083304
Molecular FormulaC4H4FNaO2
Molecular Weight126.06 g/mol
Exact Mass126.01
IUPAC Namesodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H]1F.[Na+]
InChIInChI=1S/C4H5FO2.Na/c5-3-1-2(3)4(6)7;/h2-3H,1H2,(H,6,7);/q;+1/p-1/t2-,3+;/m1./s1
InChIKeyXCCVQIBTGQGCFI-MUWMCQJSSA-M
XLogP-3.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.06
LogP ≤ 5-3.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate (CID 67083304) is sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate is O=C([O-])[C@@H]1C[C@@H]1F.[Na+].
What is the InChIKey of sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate?
The InChIKey is XCCVQIBTGQGCFI-MUWMCQJSSA-M. The full InChI is InChI=1S/C4H5FO2.Na/c5-3-1-2(3)4(6)7;/h2-3H,1H2,(H,6,7);/q;+1/p-1/t2-,3+;/m1./s1.
What are the key properties of sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate?
sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate has a molecular weight of 126.06 g/mol, XLogP of -3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 67083304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).