(5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone

C13H15BrO4S — CID 64911303

IUPAC(5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
SMILESCCOc1ccc(Br)cc1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrO4S/c1-2-18-12-4-3-10(14)7-11(12)13(15)9-5-6-19(16,17)8-9/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyFQQJARLVOVFJKS-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.47
Rot. Bonds4

About (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone

(5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 64911303) has the molecular formula C13H15BrO4S and a molecular weight of 347.23 g/mol. Its IUPAC name is (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
PubChem CID64911303
Molecular FormulaC13H15BrO4S
Molecular Weight347.23 g/mol
Exact Mass345.99
IUPAC Name(5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
SMILESCCOc1ccc(Br)cc1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrO4S/c1-2-18-12-4-3-10(14)7-11(12)13(15)9-5-6-19(16,17)8-9/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyFQQJARLVOVFJKS-UHFFFAOYSA-N
XLogP2.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43311304
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CID 2608587
(5-bromo-2-ethoxyphenyl)-(oxan-2-yl)methanone
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CID 135563587
(5-bromo-2-ethoxyphenyl)-(2-ethyloxolan-3-yl)methanone
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CID 80649078
(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone
CID 62390362
1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82051150
1-(5-bromo-2-ethoxyphenyl)-2-methoxyethanone
CID 82051142
1-(5-bromo-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051148
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone (CID 64911303) is (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone is CCOc1ccc(Br)cc1C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is FQQJARLVOVFJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4S/c1-2-18-12-4-3-10(14)7-11(12)13(15)9-5-6-19(16,17)8-9/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone?
(5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 347.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 64911303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).