(diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate

C28H23IO5S — CID 15404962

IUPAC(diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate
SMILESCOc1c2ccccc2c(OC)c2cc(S(=O)(=O)OI(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C28H23IO5S/c1-32-27-23-15-9-10-16-24(23)28(33-2)26-19-22(17-18-25(26)27)35(30,31)34-29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-19H,1-2H3
InChIKeyBTBKFHGILAAGKX-UHFFFAOYSA-N
MW598.46 g/mol
LogP6.88
Rot. Bonds7

About (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate

(diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate (PubChem CID 15404962) has the molecular formula C28H23IO5S and a molecular weight of 598.46 g/mol. Its IUPAC name is (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate.

Molecular Properties

Compound Name(diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate
PubChem CID15404962
Molecular FormulaC28H23IO5S
Molecular Weight598.46 g/mol
Exact Mass598.03
IUPAC Name(diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate
SMILESCOc1c2ccccc2c(OC)c2cc(S(=O)(=O)OI(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C28H23IO5S/c1-32-27-23-15-9-10-16-24(23)28(33-2)26-19-22(17-18-25(26)27)35(30,31)34-29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-19H,1-2H3
InChIKeyBTBKFHGILAAGKX-UHFFFAOYSA-N
XLogP6.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.46
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-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 (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate?
The IUPAC name of (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate (CID 15404962) is (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate.
What is the SMILES notation for (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate?
The canonical SMILES for (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate is COc1c2ccccc2c(OC)c2cc(S(=O)(=O)OI(c3ccccc3)c3ccccc3)ccc12.
What is the InChIKey of (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate?
The InChIKey is BTBKFHGILAAGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23IO5S/c1-32-27-23-15-9-10-16-24(23)28(33-2)26-19-22(17-18-25(26)27)35(30,31)34-29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-19H,1-2H3.
What are the key properties of (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate?
(diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate has a molecular weight of 598.46 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (diphenyl-λ3-iodanyl) 9,10-dimethoxyanthracene-2-sulfonate is sourced from PubChem (CID 15404962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).