lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate

C9H8F9LiO2S — CID 101007590

IUPAClithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate
SMILESO=C([O-])CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Li+]
InChIInChI=1S/C9H9F9O2S.Li/c10-6(11,2-4-21-3-1-5(19)20)7(12,13)8(14,15)9(16,17)18;/h1-4H2,(H,19,20);/q;+1/p-1
InChIKeyKZAJOMDDMJHTQS-UHFFFAOYSA-M
MW358.15 g/mol
LogP-0.28
Rot. Bonds8

About lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate

lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate (PubChem CID 101007590) has the molecular formula C9H8F9LiO2S and a molecular weight of 358.15 g/mol. Its IUPAC name is lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate.

Molecular Properties

Compound Namelithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate
PubChem CID101007590
Molecular FormulaC9H8F9LiO2S
Molecular Weight358.15 g/mol
Exact Mass358.03
IUPAC Namelithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate
SMILESO=C([O-])CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Li+]
InChIInChI=1S/C9H9F9O2S.Li/c10-6(11,2-4-21-3-1-5(19)20)7(12,13)8(14,15)9(16,17)18;/h1-4H2,(H,19,20);/q;+1/p-1
InChIKeyKZAJOMDDMJHTQS-UHFFFAOYSA-M
XLogP-0.28
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate?
The IUPAC name of lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate (CID 101007590) is lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate.
What is the SMILES notation for lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate?
The canonical SMILES for lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate is O=C([O-])CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Li+].
What is the InChIKey of lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate?
The InChIKey is KZAJOMDDMJHTQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F9O2S.Li/c10-6(11,2-4-21-3-1-5(19)20)7(12,13)8(14,15)9(16,17)18;/h1-4H2,(H,19,20);/q;+1/p-1.
What are the key properties of lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate?
lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate has a molecular weight of 358.15 g/mol, XLogP of -0.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propanoate is sourced from PubChem (CID 101007590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).