2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide

C16H16F18N2O6S — CID 175100675

IUPAC2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide
SMILESCCCN(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H7F18NO2S.C5H9NO4/c1-2-3-30(29)33(31,32)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;6-3(5(9)10)1-2-4(7)8/h2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyZIUVMHKFNDSVLD-UHFFFAOYSA-N
MW706.34 g/mol
LogP5.14
Rot. Bonds14

About 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide

2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide (PubChem CID 175100675) has the molecular formula C16H16F18N2O6S and a molecular weight of 706.34 g/mol. Its IUPAC name is 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide.

Molecular Properties

Compound Name2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide
PubChem CID175100675
Molecular FormulaC16H16F18N2O6S
Molecular Weight706.34 g/mol
Exact Mass706.04
IUPAC Name2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide
SMILESCCCN(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H7F18NO2S.C5H9NO4/c1-2-3-30(29)33(31,32)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;6-3(5(9)10)1-2-4(7)8/h2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyZIUVMHKFNDSVLD-UHFFFAOYSA-N
XLogP5.14
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.34
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide?
The IUPAC name of 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide (CID 175100675) is 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide.
What is the SMILES notation for 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide?
The canonical SMILES for 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide is CCCN(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide?
The InChIKey is ZIUVMHKFNDSVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F18NO2S.C5H9NO4/c1-2-3-30(29)33(31,32)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26;6-3(5(9)10)1-2-4(7)8/h2-3H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide?
2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide has a molecular weight of 706.34 g/mol, XLogP of 5.14, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide is sourced from PubChem (CID 175100675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).