methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate

C21H17IO4S — CID 24813422

IUPACmethyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(S(=O)(=O)c3ccc(C)cc3)cc2I)cc1
InChIInChI=1S/C21H17IO4S/c1-14-3-9-17(10-4-14)27(24,25)18-11-12-19(20(22)13-18)15-5-7-16(8-6-15)21(23)26-2/h3-13H,1-2H3
InChIKeyGMOOGQRXBWIKOP-UHFFFAOYSA-N
MW492.33 g/mol
LogP4.89
Rot. Bonds4

About methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate

methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate (PubChem CID 24813422) has the molecular formula C21H17IO4S and a molecular weight of 492.33 g/mol. Its IUPAC name is methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate
PubChem CID24813422
Molecular FormulaC21H17IO4S
Molecular Weight492.33 g/mol
Exact Mass491.99
IUPAC Namemethyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(S(=O)(=O)c3ccc(C)cc3)cc2I)cc1
InChIInChI=1S/C21H17IO4S/c1-14-3-9-17(10-4-14)27(24,25)18-11-12-19(20(22)13-18)15-5-7-16(8-6-15)21(23)26-2/h3-13H,1-2H3
InChIKeyGMOOGQRXBWIKOP-UHFFFAOYSA-N
XLogP4.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate?
The IUPAC name of methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate (CID 24813422) is methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate.
What is the SMILES notation for methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate?
The canonical SMILES for methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate is COC(=O)c1ccc(-c2ccc(S(=O)(=O)c3ccc(C)cc3)cc2I)cc1.
What is the InChIKey of methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate?
The InChIKey is GMOOGQRXBWIKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IO4S/c1-14-3-9-17(10-4-14)27(24,25)18-11-12-19(20(22)13-18)15-5-7-16(8-6-15)21(23)26-2/h3-13H,1-2H3.
What are the key properties of methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate?
methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate has a molecular weight of 492.33 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate is sourced from PubChem (CID 24813422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).