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

C10H4F9NO5S — CID 11362175

IUPAC(2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=[N+]([O-])c1ccccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F9NO5S/c11-7(12,9(15,16)17)8(13,14)10(18,19)26(23,24)25-6-4-2-1-3-5(6)20(21)22/h1-4H
InChIKeyLKLVLEFJUVYGBD-UHFFFAOYSA-N
MW421.19 g/mol
LogP3.73
Rot. Bonds6

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

(2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 11362175) has the molecular formula C10H4F9NO5S and a molecular weight of 421.19 g/mol. Its IUPAC name is (2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID11362175
Molecular FormulaC10H4F9NO5S
Molecular Weight421.19 g/mol
Exact Mass420.97
IUPAC Name(2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=[N+]([O-])c1ccccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F9NO5S/c11-7(12,9(15,16)17)8(13,14)10(18,19)26(23,24)25-6-4-2-1-3-5(6)20(21)22/h1-4H
InChIKeyLKLVLEFJUVYGBD-UHFFFAOYSA-N
XLogP3.73
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-nitrophenyl) 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 (2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 11362175) is (2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=[N+]([O-])c1ccccc1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LKLVLEFJUVYGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F9NO5S/c11-7(12,9(15,16)17)8(13,14)10(18,19)26(23,24)25-6-4-2-1-3-5(6)20(21)22/h1-4H.
What are the key properties of (2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 421.19 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 11362175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).