methyl 3-(3-iodophenoxy)sulfonylbenzoate

C14H11IO5S — CID 31758191

IUPACmethyl 3-(3-iodophenoxy)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2cccc(I)c2)c1
InChIInChI=1S/C14H11IO5S/c1-19-14(16)10-4-2-7-13(8-10)21(17,18)20-12-6-3-5-11(15)9-12/h2-9H,1H3
InChIKeyGHSVKHYDJPWNIP-UHFFFAOYSA-N
MW418.21 g/mol
LogP2.85
Rot. Bonds4

About methyl 3-(3-iodophenoxy)sulfonylbenzoate

methyl 3-(3-iodophenoxy)sulfonylbenzoate (PubChem CID 31758191) has the molecular formula C14H11IO5S and a molecular weight of 418.21 g/mol. Its IUPAC name is methyl 3-(3-iodophenoxy)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-iodophenoxy)sulfonylbenzoate
PubChem CID31758191
Molecular FormulaC14H11IO5S
Molecular Weight418.21 g/mol
Exact Mass417.94
IUPAC Namemethyl 3-(3-iodophenoxy)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2cccc(I)c2)c1
InChIInChI=1S/C14H11IO5S/c1-19-14(16)10-4-2-7-13(8-10)21(17,18)20-12-6-3-5-11(15)9-12/h2-9H,1H3
InChIKeyGHSVKHYDJPWNIP-UHFFFAOYSA-N
XLogP2.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
CID 31701916
methyl 3-methylsulfonylbenzoate
CID 6432252
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
CID 70265363
CID 70265363
(3-iodophenyl) 4-ethylsulfonylbenzenesulfonate
CID 52706412
(3-iodophenyl) pyridine-3-sulfonate
CID 60548770
methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate
CID 35395245
methyl 3-(2,5-difluorophenyl)sulfonyloxybenzoate
CID 29346545

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-iodophenoxy)sulfonylbenzoate?
The IUPAC name of methyl 3-(3-iodophenoxy)sulfonylbenzoate (CID 31758191) is methyl 3-(3-iodophenoxy)sulfonylbenzoate.
What is the SMILES notation for methyl 3-(3-iodophenoxy)sulfonylbenzoate?
The canonical SMILES for methyl 3-(3-iodophenoxy)sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)Oc2cccc(I)c2)c1.
What is the InChIKey of methyl 3-(3-iodophenoxy)sulfonylbenzoate?
The InChIKey is GHSVKHYDJPWNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IO5S/c1-19-14(16)10-4-2-7-13(8-10)21(17,18)20-12-6-3-5-11(15)9-12/h2-9H,1H3.
What are the key properties of methyl 3-(3-iodophenoxy)sulfonylbenzoate?
methyl 3-(3-iodophenoxy)sulfonylbenzoate has a molecular weight of 418.21 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-iodophenoxy)sulfonylbenzoate is sourced from PubChem (CID 31758191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).