[2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate

C22H19IO6S — CID 10918548

IUPAC[2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate
SMILESCOc1cc(I)c(C(=O)Cc2ccccc2OS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H19IO6S/c1-27-21-13-17(18(23)14-22(21)28-2)19(24)12-15-8-6-7-11-20(15)29-30(25,26)16-9-4-3-5-10-16/h3-11,13-14H,12H2,1-2H3
InChIKeyVUYAEMRNUZJZHF-UHFFFAOYSA-N
MW538.36 g/mol
LogP4.50
Rot. Bonds8

About [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate

[2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate (PubChem CID 10918548) has the molecular formula C22H19IO6S and a molecular weight of 538.36 g/mol. Its IUPAC name is [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate
PubChem CID10918548
Molecular FormulaC22H19IO6S
Molecular Weight538.36 g/mol
Exact Mass537.99
IUPAC Name[2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate
SMILESCOc1cc(I)c(C(=O)Cc2ccccc2OS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H19IO6S/c1-27-21-13-17(18(23)14-22(21)28-2)19(24)12-15-8-6-7-11-20(15)29-30(25,26)16-9-4-3-5-10-16/h3-11,13-14H,12H2,1-2H3
InChIKeyVUYAEMRNUZJZHF-UHFFFAOYSA-N
XLogP4.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030
(2-propylphenyl) benzenesulfonate
CID 19966677
2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
1-(2-bromophenyl)-2-(2-methoxyphenyl)ethanone
CID 61077704
1-(4,5-dimethoxy-2-methylphenyl)-2-(2-methylphenyl)ethanone
CID 43626555
[1-[2-(2-iodophenyl)-2-oxoethyl]biphenylen-2-yl] benzenesulfonate
CID 10864582
1-(2-chlorophenyl)-2-(2-methoxyphenyl)ethanone
CID 61077883
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanone
CID 15228893
(2-pentylphenyl) benzenesulfonate
CID 88574492
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate (CID 10918548) is [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate is COc1cc(I)c(C(=O)Cc2ccccc2OS(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate?
The InChIKey is VUYAEMRNUZJZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IO6S/c1-27-21-13-17(18(23)14-22(21)28-2)19(24)12-15-8-6-7-11-20(15)29-30(25,26)16-9-4-3-5-10-16/h3-11,13-14H,12H2,1-2H3.
What are the key properties of [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate?
[2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate has a molecular weight of 538.36 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 10918548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).