3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid

C11H9BrO3S — CID 91597953

IUPAC3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(Br)c2occc2c1
InChIInChI=1S/C11H9BrO3S/c12-9-6-8(16-4-2-10(13)14)5-7-1-3-15-11(7)9/h1,3,5-6H,2,4H2,(H,13,14)
InChIKeyXVVJBPAREIOSNX-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.76
Rot. Bonds4

About 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid

3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid (PubChem CID 91597953) has the molecular formula C11H9BrO3S and a molecular weight of 301.16 g/mol. Its IUPAC name is 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid
PubChem CID91597953
Molecular FormulaC11H9BrO3S
Molecular Weight301.16 g/mol
Exact Mass299.95
IUPAC Name3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(Br)c2occc2c1
InChIInChI=1S/C11H9BrO3S/c12-9-6-8(16-4-2-10(13)14)5-7-1-3-15-11(7)9/h1,3,5-6H,2,4H2,(H,13,14)
InChIKeyXVVJBPAREIOSNX-UHFFFAOYSA-N
XLogP3.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Bromo-3-(trifluoromethylsulfanyl)-1-benzofuran
CID 176298395
Ethyl 2-(5-bromo-3-ethylsulfanyl-1-benzofuran-2-yl)acetate
CID 91286515
2-(5-Bromo-3-isopropylsulfanyl-1-benzofuran-2-yl)acetic acid
CID 123338816
3-(1-Benzofuran-5-ylsulfonyl)propanoic acid
CID 17851791
2-Ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-Ethylhexyl 3-[(5-bromo-1-benzofuran-6-yl)thio]propanoate
CID 59581145
2-Ethylhexyl 3-[(6-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581194
7-Bromo-5-[(4-methylphenyl)sulfonyl]-1-benzofuran
CID 66893202
7-Bromo-1-benzofuran-5-sulfonyl chloride
CID 87894516
3-[(5-Bromo-1-benzofuran-6-yl)sulfanyl]propanoic acid
CID 91173469
3-[(7-Bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoic acid
CID 91253018
3-[(6-Bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid
CID 91272755

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid (CID 91597953) is 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid is O=C(O)CCSc1cc(Br)c2occc2c1.
What is the InChIKey of 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid?
The InChIKey is XVVJBPAREIOSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3S/c12-9-6-8(16-4-2-10(13)14)5-7-1-3-15-11(7)9/h1,3,5-6H,2,4H2,(H,13,14).
What are the key properties of 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid?
3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid has a molecular weight of 301.16 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 91597953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).