ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate

C19H18O7S — CID 88587430

IUPACethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)c2c(c1)OC(C=O)C2
InChIInChI=1S/C19H18O7S/c1-3-24-19(21)12-8-17(16-10-14(11-20)26-18(16)9-12)25-13-4-6-15(7-5-13)27(2,22)23/h4-9,11,14H,3,10H2,1-2H3
InChIKeyYBBHEYXOWREZMP-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate

ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate (PubChem CID 88587430) has the molecular formula C19H18O7S and a molecular weight of 390.41 g/mol. Its IUPAC name is ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate
PubChem CID88587430
Molecular FormulaC19H18O7S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Nameethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)c2c(c1)OC(C=O)C2
InChIInChI=1S/C19H18O7S/c1-3-24-19(21)12-8-17(16-10-14(11-20)26-18(16)9-12)25-13-4-6-15(7-5-13)27(2,22)23/h4-9,11,14H,3,10H2,1-2H3
InChIKeyYBBHEYXOWREZMP-UHFFFAOYSA-N
XLogP2.56
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate?
The IUPAC name of ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate (CID 88587430) is ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate.
What is the SMILES notation for ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate?
The canonical SMILES for ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate is CCOC(=O)c1cc(Oc2ccc(S(C)(=O)=O)cc2)c2c(c1)OC(C=O)C2.
What is the InChIKey of ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate?
The InChIKey is YBBHEYXOWREZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7S/c1-3-24-19(21)12-8-17(16-10-14(11-20)26-18(16)9-12)25-13-4-6-15(7-5-13)27(2,22)23/h4-9,11,14H,3,10H2,1-2H3.
What are the key properties of ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate?
ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylate is sourced from PubChem (CID 88587430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).