[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate

C12H6F13IO4S — CID 12871987

IUPAC[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate
SMILESO=S(=O)(O)OI(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F13IO4S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26(30-31(27,28)29)6-4-2-1-3-5-6/h1-5H,(H,27,28,29)
InChIKeyZHGDNHGRYXGUSD-UHFFFAOYSA-N
MW620.12 g/mol
LogP5.79
Rot. Bonds8

About [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate

[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate (PubChem CID 12871987) has the molecular formula C12H6F13IO4S and a molecular weight of 620.12 g/mol. Its IUPAC name is [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate.

Molecular Properties

Compound Name[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate
PubChem CID12871987
Molecular FormulaC12H6F13IO4S
Molecular Weight620.12 g/mol
Exact Mass619.88
IUPAC Name[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate
SMILESO=S(=O)(O)OI(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H6F13IO4S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26(30-31(27,28)29)6-4-2-1-3-5-6/h1-5H,(H,27,28,29)
InChIKeyZHGDNHGRYXGUSD-UHFFFAOYSA-N
XLogP5.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.12
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate 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 [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate?
The IUPAC name of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate (CID 12871987) is [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate.
What is the SMILES notation for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate?
The canonical SMILES for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate is O=S(=O)(O)OI(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate?
The InChIKey is ZHGDNHGRYXGUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F13IO4S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26(30-31(27,28)29)6-4-2-1-3-5-6/h1-5H,(H,27,28,29).
What are the key properties of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate?
[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate has a molecular weight of 620.12 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-lambda3-iodanyl] hydrogen sulfate is sourced from PubChem (CID 12871987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).