2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide

C18H16O6S2 — CID 71669621

IUPAC2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(OCCOC2=Cc3ccccc3S2(=O)=O)c2ccccc21
InChIInChI=1S/C18H16O6S2/c19-25(20)12-15(14-6-2-4-8-17(14)25)23-9-10-24-18-11-13-5-1-3-7-16(13)26(18,21)22/h1-8,11,15H,9-10,12H2
InChIKeyPQDJGBUSDWPMJS-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.33
Rot. Bonds5

About 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide

2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide (PubChem CID 71669621) has the molecular formula C18H16O6S2 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide
PubChem CID71669621
Molecular FormulaC18H16O6S2
Molecular Weight392.45 g/mol
Exact Mass392.04
IUPAC Name2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(OCCOC2=Cc3ccccc3S2(=O)=O)c2ccccc21
InChIInChI=1S/C18H16O6S2/c19-25(20)12-15(14-6-2-4-8-17(14)25)23-9-10-24-18-11-13-5-1-3-7-16(13)26(18,21)22/h1-8,11,15H,9-10,12H2
InChIKeyPQDJGBUSDWPMJS-UHFFFAOYSA-N
XLogP2.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide (CID 71669621) is 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide is O=S1(=O)CC(OCCOC2=Cc3ccccc3S2(=O)=O)c2ccccc21.
What is the InChIKey of 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide?
The InChIKey is PQDJGBUSDWPMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S2/c19-25(20)12-15(14-6-2-4-8-17(14)25)23-9-10-24-18-11-13-5-1-3-7-16(13)26(18,21)22/h1-8,11,15H,9-10,12H2.
What are the key properties of 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide?
2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide has a molecular weight of 392.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxy]ethoxy]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 71669621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).