1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid

C14H16F12N2O4S — CID 174135362

IUPAC1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid
SMILESCC(F)(F)C(F)(F)C(F)(F)CN1CCCC1C(=O)NCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H16F12N2O4S/c1-9(15,16)12(21,22)11(19,20)6-28-4-2-3-7(28)8(29)27-5-10(17,18)13(23,24)14(25,26)33(30,31)32/h7H,2-6H2,1H3,(H,27,29)(H,30,31,32)
InChIKeyJIBCLGFVSUPQBM-UHFFFAOYSA-N
MW536.34 g/mol
LogP3.24
Rot. Bonds10

About 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid (PubChem CID 174135362) has the molecular formula C14H16F12N2O4S and a molecular weight of 536.34 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid
PubChem CID174135362
Molecular FormulaC14H16F12N2O4S
Molecular Weight536.34 g/mol
Exact Mass536.06
IUPAC Name1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid
SMILESCC(F)(F)C(F)(F)C(F)(F)CN1CCCC1C(=O)NCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H16F12N2O4S/c1-9(15,16)12(21,22)11(19,20)6-28-4-2-3-7(28)8(29)27-5-10(17,18)13(23,24)14(25,26)33(30,31)32/h7H,2-6H2,1H3,(H,27,29)(H,30,31,32)
InChIKeyJIBCLGFVSUPQBM-UHFFFAOYSA-N
XLogP3.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid (CID 174135362) is 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid is CC(F)(F)C(F)(F)C(F)(F)CN1CCCC1C(=O)NCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid?
The InChIKey is JIBCLGFVSUPQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F12N2O4S/c1-9(15,16)12(21,22)11(19,20)6-28-4-2-3-7(28)8(29)27-5-10(17,18)13(23,24)14(25,26)33(30,31)32/h7H,2-6H2,1H3,(H,27,29)(H,30,31,32).
What are the key properties of 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid has a molecular weight of 536.34 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-4-[[1-(2,2,3,3,4,4-hexafluoropentyl)pyrrolidine-2-carbonyl]amino]butane-1-sulfonic acid is sourced from PubChem (CID 174135362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).