methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C13H18O5S2 — CID 14501961

IUPACmethyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCC(CCOS(C)(=O)=O)C2
InChIInChI=1S/C13H18O5S2/c1-17-13(14)12-8-10-7-9(3-4-11(10)19-12)5-6-18-20(2,15)16/h8-9H,3-7H2,1-2H3
InChIKeySQFTZXXTRAYKND-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.01
Rot. Bonds5

About methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 14501961) has the molecular formula C13H18O5S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID14501961
Molecular FormulaC13H18O5S2
Molecular Weight318.42 g/mol
Exact Mass318.06
IUPAC Namemethyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCC(CCOS(C)(=O)=O)C2
InChIInChI=1S/C13H18O5S2/c1-17-13(14)12-8-10-7-9(3-4-11(10)19-12)5-6-18-20(2,15)16/h8-9H,3-7H2,1-2H3
InChIKeySQFTZXXTRAYKND-UHFFFAOYSA-N
XLogP2.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.01
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-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 14501961) is methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)CCC(CCOS(C)(=O)=O)C2.
What is the InChIKey of methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is SQFTZXXTRAYKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S2/c1-17-13(14)12-8-10-7-9(3-4-11(10)19-12)5-6-18-20(2,15)16/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylsulfonyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 14501961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).