3-octoxy-1-benzothiophene 1,1-dioxide

C16H22O3S — CID 22382175

IUPAC3-octoxy-1-benzothiophene 1,1-dioxide
SMILESCCCCCCCCOC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22O3S/c1-2-3-4-5-6-9-12-19-15-13-20(17,18)16-11-8-7-10-14(15)16/h7-8,10-11,13H,2-6,9,12H2,1H3
InChIKeyMFKOTFBGPKSQHG-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.15
Rot. Bonds8

About 3-octoxy-1-benzothiophene 1,1-dioxide

3-octoxy-1-benzothiophene 1,1-dioxide (PubChem CID 22382175) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-octoxy-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-octoxy-1-benzothiophene 1,1-dioxide
PubChem CID22382175
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name3-octoxy-1-benzothiophene 1,1-dioxide
SMILESCCCCCCCCOC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22O3S/c1-2-3-4-5-6-9-12-19-15-13-20(17,18)16-11-8-7-10-14(15)16/h7-8,10-11,13H,2-6,9,12H2,1H3
InChIKeyMFKOTFBGPKSQHG-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-octoxy-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-octoxy-1-benzothiophene 1,1-dioxide (CID 22382175) is 3-octoxy-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-octoxy-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-octoxy-1-benzothiophene 1,1-dioxide is CCCCCCCCOC1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-octoxy-1-benzothiophene 1,1-dioxide?
The InChIKey is MFKOTFBGPKSQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-2-3-4-5-6-9-12-19-15-13-20(17,18)16-11-8-7-10-14(15)16/h7-8,10-11,13H,2-6,9,12H2,1H3.
What are the key properties of 3-octoxy-1-benzothiophene 1,1-dioxide?
3-octoxy-1-benzothiophene 1,1-dioxide has a molecular weight of 294.42 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxy-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22382175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).