[acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide

C24H27I2NO7S — CID 160967172

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide
SMILESCC(=O)OI(OC(C)=O)c1ccccc1.CO.Cc1ccc(S(=O)(=O)/N=I/c2ccccc2)cc1
InChIInChI=1S/C13H12INO2S.C10H11IO4.CH4O/c1-11-7-9-13(10-8-11)18(16,17)15-14-12-5-3-2-4-6-12;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;1-2/h2-10H,1H3;3-7H,1-2H3;2H,1H3
InChIKeySXTSEMGCDBEVDT-UHFFFAOYSA-N
MW727.36 g/mol
LogP5.64
Rot. Bonds6

About [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide

[acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide (PubChem CID 160967172) has the molecular formula C24H27I2NO7S and a molecular weight of 727.36 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide
PubChem CID160967172
Molecular FormulaC24H27I2NO7S
Molecular Weight727.36 g/mol
Exact Mass726.96
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide
SMILESCC(=O)OI(OC(C)=O)c1ccccc1.CO.Cc1ccc(S(=O)(=O)/N=I/c2ccccc2)cc1
InChIInChI=1S/C13H12INO2S.C10H11IO4.CH4O/c1-11-7-9-13(10-8-11)18(16,17)15-14-12-5-3-2-4-6-12;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;1-2/h2-10H,1H3;3-7H,1-2H3;2H,1H3
InChIKeySXTSEMGCDBEVDT-UHFFFAOYSA-N
XLogP5.64
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.36
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[acetyloxy(phenyl)-λ3-iodanyl] acetate;methylimino(phenyl)-λ3-iodane
CID 160814180
4-bromo-N-(phenyl-λ3-iodanylidene)benzenesulfonamide
CID 15325025
2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
CID 174514296
(NE)-4-methyl-N-[1-(2-methylphenyl)ethylidene]benzenesulfonamide
CID 155906264
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethyl-(4-methylphenyl)-oxo-phenylimino-lambda6-sulfane
CID 14227314
1-methyl-2-(4-methylphenyl)sulfonyl-1-phenylguanidine
CID 67176300
[acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate
CID 101450865
[(E)-N-(benzenesulfonyl)-C-(4-methylphenyl)carbonimidoyl] 4-methylbenzoate
CID 6125087
4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467
4-methyl-N-[methyl(phenyl)hydrazinylidene]benzenesulfonamide
CID 71375412

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide (CID 160967172) is [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide is CC(=O)OI(OC(C)=O)c1ccccc1.CO.Cc1ccc(S(=O)(=O)/N=I/c2ccccc2)cc1.
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide?
The InChIKey is SXTSEMGCDBEVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO2S.C10H11IO4.CH4O/c1-11-7-9-13(10-8-11)18(16,17)15-14-12-5-3-2-4-6-12;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;1-2/h2-10H,1H3;3-7H,1-2H3;2H,1H3.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide?
[acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide has a molecular weight of 727.36 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] acetate;methanol;4-methyl-N-(phenyl-λ3-iodanylidene)benzenesulfonamide is sourced from PubChem (CID 160967172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).