ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate

C12H11ClO5S — CID 169244684

IUPACethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(CS(=O)(=O)Cl)cc2o1
InChIInChI=1S/C12H11ClO5S/c1-2-17-12(14)11-6-9-4-3-8(5-10(9)18-11)7-19(13,15)16/h3-6H,2,7H2,1H3
InChIKeyQREPFVYEXKFTRC-UHFFFAOYSA-N
MW302.74 g/mol
LogP2.68
Rot. Bonds4

About ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate

ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 169244684) has the molecular formula C12H11ClO5S and a molecular weight of 302.74 g/mol. Its IUPAC name is ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate
PubChem CID169244684
Molecular FormulaC12H11ClO5S
Molecular Weight302.74 g/mol
Exact Mass302.00
IUPAC Nameethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(CS(=O)(=O)Cl)cc2o1
InChIInChI=1S/C12H11ClO5S/c1-2-17-12(14)11-6-9-4-3-8(5-10(9)18-11)7-19(13,15)16/h3-6H,2,7H2,1H3
InChIKeyQREPFVYEXKFTRC-UHFFFAOYSA-N
XLogP2.68
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate 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

(2-methyl-1-benzofuran-6-yl)methanesulfonyl chloride
CID 84704683
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate
CID 68814100
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-benzofuran-2-carboxylate
CID 14476291
ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452
methyl 6-(aminomethyl)-1-benzofuran-2-carboxylate
CID 84778259
5-ethoxycarbonylfuran-2-sulfonate
CID 3837677
ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036
ethyl 6-chloro-1-oxoisochromene-3-carboxylate
CID 165441479
(3-amino-4-methylphenyl)methanesulfonyl chloride
CID 117117261

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate (CID 169244684) is ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2ccc(CS(=O)(=O)Cl)cc2o1.
What is the InChIKey of ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is QREPFVYEXKFTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5S/c1-2-17-12(14)11-6-9-4-3-8(5-10(9)18-11)7-19(13,15)16/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate?
ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 302.74 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 169244684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).