4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid

C12H13F13N2O4S — CID 139596852

IUPAC4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13F13N2O4S/c1-27(2)4-3-5(6(28)29)26-32(30,31)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h5,26H,3-4H2,1-2H3,(H,28,29)
InChIKeyQWXDLYUKIWTNBJ-UHFFFAOYSA-N
MW528.29 g/mol
LogP3.01
Rot. Bonds11

About 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid (PubChem CID 139596852) has the molecular formula C12H13F13N2O4S and a molecular weight of 528.29 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid
PubChem CID139596852
Molecular FormulaC12H13F13N2O4S
Molecular Weight528.29 g/mol
Exact Mass528.04
IUPAC Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13F13N2O4S/c1-27(2)4-3-5(6(28)29)26-32(30,31)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h5,26H,3-4H2,1-2H3,(H,28,29)
InChIKeyQWXDLYUKIWTNBJ-UHFFFAOYSA-N
XLogP3.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid with MolForge

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Related Compounds

4-(Dimethylamino)-2-{[(perfluorobutyl)sulfonyl]amino}butanoic acid
CID 139596651
4-(Dimethylamino)-2-{[(perfluoropentyl)sulfonyl]amino}butanoic acid
CID 139597361
N-dimethylammoniocarboxypropyl-perfluoromethane sulfonamide
CID 138395173
N-dimethylammoniocarboxypropyl-perfluoroethane sulfonamide
CID 163324287
N-dimethylammoniocarboxypropyl-perfluoropropane sulfonamide
CID 163324288
N-dimethylammoniocarboxypropyl-perfluoroheptane sulfonamide
CID 163324289
N-dimethylammoniocarboxypropyl-perfluorooctane sulfonamide
CID 163324290
N-dimethylammoniocarboxypropyl-perfluorononane sulfonamide
CID 163324291
N-dimethylammoniocarboxypropyl-perfluorodecane sulfonamide
CID 163324292
N-dimethylammoniocarboxypropyl-perfluoroundecane sulfonamide
CID 163324293
N-dimethylammoniocarboxypropyl-perfluorododecane sulfonamide
CID 163324294

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid (CID 139596852) is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid is CN(C)CCC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid?
The InChIKey is QWXDLYUKIWTNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F13N2O4S/c1-27(2)4-3-5(6(28)29)26-32(30,31)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h5,26H,3-4H2,1-2H3,(H,28,29).
What are the key properties of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid?
4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid has a molecular weight of 528.29 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butanoic acid is sourced from PubChem (CID 139596852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).