lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate

C9H8F9LiN2O4S — CID 139988729

IUPAClithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate
SMILESO=C([O-])C1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN1.[Li+]
InChIInChI=1S/C9H9F9N2O4S.Li/c10-6(11,8(14,15)16)7(12,13)9(17,18)25(23,24)20-2-1-19-4(3-20)5(21)22;/h4,19H,1-3H2,(H,21,22);/q;+1/p-1
InChIKeyFRPKTBCXQCQNKI-UHFFFAOYSA-M
MW418.16 g/mol
LogP-3.23
Rot. Bonds5

About lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate

lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate (PubChem CID 139988729) has the molecular formula C9H8F9LiN2O4S and a molecular weight of 418.16 g/mol. Its IUPAC name is lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namelithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate
PubChem CID139988729
Molecular FormulaC9H8F9LiN2O4S
Molecular Weight418.16 g/mol
Exact Mass418.02
IUPAC Namelithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate
SMILESO=C([O-])C1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN1.[Li+]
InChIInChI=1S/C9H9F9N2O4S.Li/c10-6(11,8(14,15)16)7(12,13)9(17,18)25(23,24)20-2-1-19-4(3-20)5(21)22;/h4,19H,1-3H2,(H,21,22);/q;+1/p-1
InChIKeyFRPKTBCXQCQNKI-UHFFFAOYSA-M
XLogP-3.23
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.16
LogP ≤ 5-3.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate?
The IUPAC name of lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate (CID 139988729) is lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate.
What is the SMILES notation for lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate?
The canonical SMILES for lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate is O=C([O-])C1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN1.[Li+].
What is the InChIKey of lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate?
The InChIKey is FRPKTBCXQCQNKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F9N2O4S.Li/c10-6(11,8(14,15)16)7(12,13)9(17,18)25(23,24)20-2-1-19-4(3-20)5(21)22;/h4,19H,1-3H2,(H,21,22);/q;+1/p-1.
What are the key properties of lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate?
lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate has a molecular weight of 418.16 g/mol, XLogP of -3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylate is sourced from PubChem (CID 139988729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).