2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid

C11H9BrO4S — CID 91064365

IUPAC2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
SMILESCS(=O)c1c(CC(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C11H9BrO4S/c1-17(15)11-7-4-6(12)2-3-8(7)16-9(11)5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyBHLMRBXKXQGRMI-UHFFFAOYSA-N
MW317.16 g/mol
LogP2.56
Rot. Bonds3

About 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid

2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid (PubChem CID 91064365) has the molecular formula C11H9BrO4S and a molecular weight of 317.16 g/mol. Its IUPAC name is 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
PubChem CID91064365
Molecular FormulaC11H9BrO4S
Molecular Weight317.16 g/mol
Exact Mass315.94
IUPAC Name2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
SMILESCS(=O)c1c(CC(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C11H9BrO4S/c1-17(15)11-7-4-6(12)2-3-8(7)16-9(11)5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyBHLMRBXKXQGRMI-UHFFFAOYSA-N
XLogP2.56
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid?
The IUPAC name of 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid (CID 91064365) is 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid is CS(=O)c1c(CC(=O)O)oc2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid?
The InChIKey is BHLMRBXKXQGRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4S/c1-17(15)11-7-4-6(12)2-3-8(7)16-9(11)5-10(13)14/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid?
2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid has a molecular weight of 317.16 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid is sourced from PubChem (CID 91064365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).