(1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate

C9H9BrO5S — CID 3129050

IUPAC(1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate
SMILESO=C(OC1CCS(=O)(=O)C1)c1ccc(Br)o1
InChIInChI=1S/C9H9BrO5S/c10-8-2-1-7(15-8)9(11)14-6-3-4-16(12,13)5-6/h1-2,6H,3-5H2
InChIKeyZLGZCJQLZBCESQ-UHFFFAOYSA-N
MW309.14 g/mol
LogP1.39
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate

(1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate (PubChem CID 3129050) has the molecular formula C9H9BrO5S and a molecular weight of 309.14 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate
PubChem CID3129050
Molecular FormulaC9H9BrO5S
Molecular Weight309.14 g/mol
Exact Mass307.94
IUPAC Name(1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate
SMILESO=C(OC1CCS(=O)(=O)C1)c1ccc(Br)o1
InChIInChI=1S/C9H9BrO5S/c10-8-2-1-7(15-8)9(11)14-6-3-4-16(12,13)5-6/h1-2,6H,3-5H2
InChIKeyZLGZCJQLZBCESQ-UHFFFAOYSA-N
XLogP1.39
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate (CID 3129050) is (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate is O=C(OC1CCS(=O)(=O)C1)c1ccc(Br)o1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate?
The InChIKey is ZLGZCJQLZBCESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO5S/c10-8-2-1-7(15-8)9(11)14-6-3-4-16(12,13)5-6/h1-2,6H,3-5H2.
What are the key properties of (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate?
(1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate has a molecular weight of 309.14 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 5-bromofuran-2-carboxylate is sourced from PubChem (CID 3129050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).