benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate

C24H20O5S — CID 157121027

IUPACbenzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(CS(=O)(=O)c3ccccc3)cc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C24H20O5S/c1-17-23(24(25)28-15-18-8-4-2-5-9-18)21-14-19(12-13-22(21)29-17)16-30(26,27)20-10-6-3-7-11-20/h2-14H,15-16H2,1H3
InChIKeyWIEDQKXYGPCDDX-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.07
Rot. Bonds6

About benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate

benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 157121027) has the molecular formula C24H20O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate
PubChem CID157121027
Molecular FormulaC24H20O5S
Molecular Weight420.49 g/mol
Exact Mass420.10
IUPAC Namebenzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate
SMILESCc1oc2ccc(CS(=O)(=O)c3ccccc3)cc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C24H20O5S/c1-17-23(24(25)28-15-18-8-4-2-5-9-18)21-14-19(12-13-22(21)29-17)16-30(26,27)20-10-6-3-7-11-20/h2-14H,15-16H2,1H3
InChIKeyWIEDQKXYGPCDDX-UHFFFAOYSA-N
XLogP5.07
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate
CID 157318510
1-[2-methyl-5-[(2-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone
CID 160839013
benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2946060
propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109
1-[5-(benzenesulfonylmethyl)-7-bromo-2-methyl-1-benzofuran-3-yl]ethanone;1-[7-chloro-5-[(2,4-dimethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone;1-[7-chloro-5-[(4-ethylphenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone;1-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone;ethyl 5-[[4-(hydroxymethyl)phenyl]sulfonylmethyl]-2-methyl-1-benzofuran-3-carboxylate;1-[5-[[4-(hydroxymethyl)phenyl]sulfonylmethyl]-2-methyl-1-benzofuran-3-yl]ethanone;methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate;1-[2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-yl]ethanone
CID 158133616
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518876
dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
CID 134511565
2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate
CID 2016192

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate (CID 157121027) is benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate is Cc1oc2ccc(CS(=O)(=O)c3ccccc3)cc2c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is WIEDQKXYGPCDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5S/c1-17-23(24(25)28-15-18-8-4-2-5-9-18)21-14-19(12-13-22(21)29-17)16-30(26,27)20-10-6-3-7-11-20/h2-14H,15-16H2,1H3.
What are the key properties of benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate?
benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(benzenesulfonylmethyl)-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 157121027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).