1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone

C13H11BrO4S2 — CID 64642162

IUPAC1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)c2cccs2)cc1Br
InChIInChI=1S/C13H11BrO4S2/c1-18-12-5-4-9(7-10(12)14)11(15)8-20(16,17)13-3-2-6-19-13/h2-7H,8H2,1H3
InChIKeyYQTCVBTUWBEFDR-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.18
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone

1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone (PubChem CID 64642162) has the molecular formula C13H11BrO4S2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone
PubChem CID64642162
Molecular FormulaC13H11BrO4S2
Molecular Weight375.27 g/mol
Exact Mass373.93
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)c2cccs2)cc1Br
InChIInChI=1S/C13H11BrO4S2/c1-18-12-5-4-9(7-10(12)14)11(15)8-20(16,17)13-3-2-6-19-13/h2-7H,8H2,1H3
InChIKeyYQTCVBTUWBEFDR-UHFFFAOYSA-N
XLogP3.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 62916683
1-(5-fluoro-2-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone
CID 64641787
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
N-(2,5-dimethoxyphenyl)-2-thiophen-2-ylsulfonylacetamide
CID 42100169
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone
CID 104656757
3-bromo-4-methoxy-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5259004
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone (CID 64642162) is 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone is COc1ccc(C(=O)CS(=O)(=O)c2cccs2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone?
The InChIKey is YQTCVBTUWBEFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4S2/c1-18-12-5-4-9(7-10(12)14)11(15)8-20(16,17)13-3-2-6-19-13/h2-7H,8H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone?
1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone has a molecular weight of 375.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-thiophen-2-ylsulfonylethanone is sourced from PubChem (CID 64642162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).