2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid

C9H4F15NO4S — CID 139595852

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F15NO4S/c10-3(11,4(12,13)6(16,17)8(20,21)22)5(14,15)7(18,19)9(23,24)30(28,29)25-1-2(26)27/h25H,1H2,(H,26,27)
InChIKeyLAAXCIZXZCKWFF-UHFFFAOYSA-N
MW507.17 g/mol
LogP3.32
Rot. Bonds9

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid (PubChem CID 139595852) has the molecular formula C9H4F15NO4S and a molecular weight of 507.17 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid
PubChem CID139595852
Molecular FormulaC9H4F15NO4S
Molecular Weight507.17 g/mol
Exact Mass506.96
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F15NO4S/c10-3(11,4(12,13)6(16,17)8(20,21)22)5(14,15)7(18,19)9(23,24)30(28,29)25-1-2(26)27/h25H,1H2,(H,26,27)
InChIKeyLAAXCIZXZCKWFF-UHFFFAOYSA-N
XLogP3.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.17
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyprop-2-enyl)octane-1-sulfonamide
CID 165362509
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-(2-hydroxyethyl)decane-1-sulfonamide
CID 57144434
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139597193
carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium
CID 58963623
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluoro-N-propyltridecane-1-sulfonamide
CID 165364439
1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-propylpentane-1-sulfonamide
CID 19931113
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide
CID 141055320
2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
CID 139596417
1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxy-2-methylpropyl)butane-1-sulfonamide
CID 175332736
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethyl acetate
CID 129294908
azanium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethanolate
CID 134814664
N-(ethenylsulfonylmethyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide
CID 175898099

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid (CID 139595852) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid is O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid?
The InChIKey is LAAXCIZXZCKWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F15NO4S/c10-3(11,4(12,13)6(16,17)8(20,21)22)5(14,15)7(18,19)9(23,24)30(28,29)25-1-2(26)27/h25H,1H2,(H,26,27).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid has a molecular weight of 507.17 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid is sourced from PubChem (CID 139595852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).