3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide

C15H11BrO4S — CID 86730637

IUPAC3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc2c(c1)S(=O)(=O)C=C2Oc1ccc(Br)cc1
InChIInChI=1S/C15H11BrO4S/c1-19-12-6-7-13-14(9-21(17,18)15(13)8-12)20-11-4-2-10(16)3-5-11/h2-9H,1H3
InChIKeyJERKJFZSNPFGSG-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.62
Rot. Bonds3

About 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide

3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide (PubChem CID 86730637) has the molecular formula C15H11BrO4S and a molecular weight of 367.22 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide
PubChem CID86730637
Molecular FormulaC15H11BrO4S
Molecular Weight367.22 g/mol
Exact Mass365.96
IUPAC Name3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc2c(c1)S(=O)(=O)C=C2Oc1ccc(Br)cc1
InChIInChI=1S/C15H11BrO4S/c1-19-12-6-7-13-14(9-21(17,18)15(13)8-12)20-11-4-2-10(16)3-5-11/h2-9H,1H3
InChIKeyJERKJFZSNPFGSG-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide (CID 86730637) is 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide is COc1ccc2c(c1)S(=O)(=O)C=C2Oc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide?
The InChIKey is JERKJFZSNPFGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4S/c1-19-12-6-7-13-14(9-21(17,18)15(13)8-12)20-11-4-2-10(16)3-5-11/h2-9H,1H3.
What are the key properties of 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide?
3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide has a molecular weight of 367.22 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-6-methoxy-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 86730637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).