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

C12H16O5S2 — CID 14501926

IUPACmethyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CC(COS(C)(=O)=O)CC2
InChIInChI=1S/C12H16O5S2/c1-16-12(13)11-6-9-4-3-8(5-10(9)18-11)7-17-19(2,14)15/h6,8H,3-5,7H2,1-2H3
InChIKeyRLTHUXIWDNHOSV-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.62
Rot. Bonds4

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

methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 14501926) has the molecular formula C12H16O5S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID14501926
Molecular FormulaC12H16O5S2
Molecular Weight304.39 g/mol
Exact Mass304.04
IUPAC Namemethyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CC(COS(C)(=O)=O)CC2
InChIInChI=1S/C12H16O5S2/c1-16-12(13)11-6-9-4-3-8(5-10(9)18-11)7-17-19(2,14)15/h6,8H,3-5,7H2,1-2H3
InChIKeyRLTHUXIWDNHOSV-UHFFFAOYSA-N
XLogP1.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.62
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 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 14501926) is methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)CC(COS(C)(=O)=O)CC2.
What is the InChIKey of methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is RLTHUXIWDNHOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S2/c1-16-12(13)11-6-9-4-3-8(5-10(9)18-11)7-17-19(2,14)15/h6,8H,3-5,7H2,1-2H3.
What are the key properties of methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(methylsulfonyloxymethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 14501926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).