ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate

C18H19IO6S — CID 86677123

IUPACethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccccc2)cc(OC)c(I)c1OC
InChIInChI=1S/C18H19IO6S/c1-4-25-18(20)15-12(10-14(23-2)16(19)17(15)24-3)11-26(21,22)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3
InChIKeyHRPASYIHCUXFJO-UHFFFAOYSA-N
MW490.32 g/mol
LogP3.46
Rot. Bonds7

About ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate

ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate (PubChem CID 86677123) has the molecular formula C18H19IO6S and a molecular weight of 490.32 g/mol. Its IUPAC name is ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate
PubChem CID86677123
Molecular FormulaC18H19IO6S
Molecular Weight490.32 g/mol
Exact Mass489.99
IUPAC Nameethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccccc2)cc(OC)c(I)c1OC
InChIInChI=1S/C18H19IO6S/c1-4-25-18(20)15-12(10-14(23-2)16(19)17(15)24-3)11-26(21,22)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3
InChIKeyHRPASYIHCUXFJO-UHFFFAOYSA-N
XLogP3.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate 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

ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189
ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
CID 10871806
ethyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299886
2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
CID 102531525
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate
CID 67107686
(2-ethoxycarbonyl-4-ethyl-3-methoxyphenyl)-phenylmethanesulfonic acid
CID 174667042
2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylic acid
CID 52913419
ethyl (4R)-6-(benzenesulfonylmethyl)-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505907
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate?
The IUPAC name of ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate (CID 86677123) is ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate.
What is the SMILES notation for ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate?
The canonical SMILES for ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate is CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)cc(OC)c(I)c1OC.
What is the InChIKey of ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate?
The InChIKey is HRPASYIHCUXFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO6S/c1-4-25-18(20)15-12(10-14(23-2)16(19)17(15)24-3)11-26(21,22)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate?
ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate has a molecular weight of 490.32 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzenesulfonylmethyl)-3-iodo-2,4-dimethoxybenzoate is sourced from PubChem (CID 86677123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).