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

C10H4F9IO3S — CID 10815295

IUPAC(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc(I)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F9IO3S/c11-7(12,9(15,16)17)8(13,14)10(18,19)24(21,22)23-6-3-1-2-5(20)4-6/h1-4H
InChIKeySWFWTVADJQBVDY-UHFFFAOYSA-N
MW502.09 g/mol
LogP4.43
Rot. Bonds5

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

(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10815295) has the molecular formula C10H4F9IO3S and a molecular weight of 502.09 g/mol. Its IUPAC name is (3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10815295
Molecular FormulaC10H4F9IO3S
Molecular Weight502.09 g/mol
Exact Mass501.88
IUPAC Name(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cccc(I)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4F9IO3S/c11-7(12,9(15,16)17)8(13,14)10(18,19)24(21,22)23-6-3-1-2-5(20)4-6/h1-4H
InChIKeySWFWTVADJQBVDY-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.09
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-iodophenyl) 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 (3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10815295) is (3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1cccc(I)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is SWFWTVADJQBVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F9IO3S/c11-7(12,9(15,16)17)8(13,14)10(18,19)24(21,22)23-6-3-1-2-5(20)4-6/h1-4H.
What are the key properties of (3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 502.09 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10815295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).