(4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H8F9NO4S — CID 5064701

IUPAC(4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H8F9NO4S/c1-6(23)22-7-2-4-8(5-3-7)26-27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-5H,1H3,(H,22,23)
InChIKeyXKJVCVNWVBTHFU-UHFFFAOYSA-N
MW433.25 g/mol
LogP3.78
Rot. Bonds6

About (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 5064701) has the molecular formula C12H8F9NO4S and a molecular weight of 433.25 g/mol. Its IUPAC name is (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID5064701
Molecular FormulaC12H8F9NO4S
Molecular Weight433.25 g/mol
Exact Mass433.00
IUPAC Name(4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H8F9NO4S/c1-6(23)22-7-2-4-8(5-3-7)26-27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-5H,1H3,(H,22,23)
InChIKeyXKJVCVNWVBTHFU-UHFFFAOYSA-N
XLogP3.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate 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 (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 5064701) is (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XKJVCVNWVBTHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F9NO4S/c1-6(23)22-7-2-4-8(5-3-7)26-27(24,25)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-5H,1H3,(H,22,23).
What are the key properties of (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 433.25 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 5064701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).