4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid

C9H9F9N2O4S — CID 139988730

IUPAC4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN1
InChIInChI=1S/C9H9F9N2O4S/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)
InChIKeyZOVNVXOSDWETIU-UHFFFAOYSA-N
MW412.23 g/mol
LogP1.10
Rot. Bonds5

About 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid

4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid (PubChem CID 139988730) has the molecular formula C9H9F9N2O4S and a molecular weight of 412.23 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid
PubChem CID139988730
Molecular FormulaC9H9F9N2O4S
Molecular Weight412.23 g/mol
Exact Mass412.01
IUPAC Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN1
InChIInChI=1S/C9H9F9N2O4S/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)
InChIKeyZOVNVXOSDWETIU-UHFFFAOYSA-N
XLogP1.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid (CID 139988730) is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid is O=C(O)C1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCN1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid?
The InChIKey is ZOVNVXOSDWETIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9N2O4S/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).
What are the key properties of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid?
4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid has a molecular weight of 412.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 139988730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).