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

C8H4F13NO4S — CID 139596791

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)F
InChIInChI=1S/C8H4F13NO4S/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)27(25,26)22-1-2(23)24/h22H,1H2,(H,23,24)
InChIKeyQMSAJIZZWDYZCW-UHFFFAOYSA-N
MW457.16 g/mol
LogP2.69
Rot. Bonds8

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

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid (PubChem CID 139596791) has the molecular formula C8H4F13NO4S and a molecular weight of 457.16 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid
PubChem CID139596791
Molecular FormulaC8H4F13NO4S
Molecular Weight457.16 g/mol
Exact Mass456.97
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)F
InChIInChI=1S/C8H4F13NO4S/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)27(25,26)22-1-2(23)24/h22H,1H2,(H,23,24)
InChIKeyQMSAJIZZWDYZCW-UHFFFAOYSA-N
XLogP2.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.16
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid (CID 139596791) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid?
The InChIKey is QMSAJIZZWDYZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F13NO4S/c9-3(10,5(13,14)7(17,18)19)4(11,12)6(15,16)8(20,21)27(25,26)22-1-2(23)24/h22H,1H2,(H,23,24).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid?
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid has a molecular weight of 457.16 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetic acid is sourced from PubChem (CID 139596791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).