methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate

C12H14O5S2 — CID 14501981

IUPACmethyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCC(COS(C)(=O)=O)=C2
InChIInChI=1S/C12H14O5S2/c1-16-12(13)11-6-9-5-8(3-4-10(9)18-11)7-17-19(2,14)15/h5-6H,3-4,7H2,1-2H3
InChIKeyAAGZEFNWCLWXEW-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.84
Rot. Bonds4

About methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate

methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 14501981) has the molecular formula C12H14O5S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate
PubChem CID14501981
Molecular FormulaC12H14O5S2
Molecular Weight302.37 g/mol
Exact Mass302.03
IUPAC Namemethyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCC(COS(C)(=O)=O)=C2
InChIInChI=1S/C12H14O5S2/c1-16-12(13)11-6-9-5-8(3-4-10(9)18-11)7-17-19(2,14)15/h5-6H,3-4,7H2,1-2H3
InChIKeyAAGZEFNWCLWXEW-UHFFFAOYSA-N
XLogP1.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate (CID 14501981) is methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)CCC(COS(C)(=O)=O)=C2.
What is the InChIKey of methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is AAGZEFNWCLWXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S2/c1-16-12(13)11-6-9-5-8(3-4-10(9)18-11)7-17-19(2,14)15/h5-6H,3-4,7H2,1-2H3.
What are the key properties of methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate?
methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylsulfonyloxymethyl)-6,7-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 14501981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).