sodium 4-fluoroheptanoate

C7H12FNaO2 — CID 101279242

IUPACsodium 4-fluoroheptanoate
SMILESCCCC(F)CCC(=O)[O-].[Na+]
InChIInChI=1S/C7H13FO2.Na/c1-2-3-6(8)4-5-7(9)10;/h6H,2-5H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyWWQBJBLBWRLXSH-UHFFFAOYSA-M
MW170.16 g/mol
LogP-2.34
Rot. Bonds5

About sodium 4-fluoroheptanoate

sodium 4-fluoroheptanoate (PubChem CID 101279242) has the molecular formula C7H12FNaO2 and a molecular weight of 170.16 g/mol. Its IUPAC name is sodium 4-fluoroheptanoate.

Molecular Properties

Compound Namesodium 4-fluoroheptanoate
PubChem CID101279242
Molecular FormulaC7H12FNaO2
Molecular Weight170.16 g/mol
Exact Mass170.07
IUPAC Namesodium 4-fluoroheptanoate
SMILESCCCC(F)CCC(=O)[O-].[Na+]
InChIInChI=1S/C7H13FO2.Na/c1-2-3-6(8)4-5-7(9)10;/h6H,2-5H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyWWQBJBLBWRLXSH-UHFFFAOYSA-M
XLogP-2.34
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

calcium bis(4-fluorononanoate)
CID 101279306
sodium 5-fluorononanoate
CID 101279287
disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate
CID 101278166
sodium 6-propylnonanoate
CID 139616672
butanoate;carbanide;chromium(3+)
CID 158360920
disodium;butanoate;hydroxide
CID 173219323
(4S,5R)-4-azaniumyl-5-fluorohexanoate
CID 71717308
(2,3,4,5,6-pentafluorophenyl) 4-fluoroheptanoate
CID 142638644
sodium 15-hydroxyoctadecanoate
CID 101326210
tetrakis(4-ethylhexanoate);tin(4+)
CID 161046368
magnesium bis(5-propyloctanoate)
CID 88756232
sodium 2-[4-fluorohexanoyl(methyl)amino]acetate
CID 101279683

Frequently Asked Questions

What is the IUPAC name of sodium 4-fluoroheptanoate?
The IUPAC name of sodium 4-fluoroheptanoate (CID 101279242) is sodium 4-fluoroheptanoate.
What is the SMILES notation for sodium 4-fluoroheptanoate?
The canonical SMILES for sodium 4-fluoroheptanoate is CCCC(F)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-fluoroheptanoate?
The InChIKey is WWQBJBLBWRLXSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13FO2.Na/c1-2-3-6(8)4-5-7(9)10;/h6H,2-5H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-fluoroheptanoate?
sodium 4-fluoroheptanoate has a molecular weight of 170.16 g/mol, XLogP of -2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-fluoroheptanoate is sourced from PubChem (CID 101279242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).