3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid

C17H12Br2O6S — CID 57484442

IUPAC3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid
SMILESCCc1oc2cc(S(=O)(=O)O)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2O6S/c1-2-13-15(16(20)8-5-11(18)17(21)12(19)6-8)10-4-3-9(26(22,23)24)7-14(10)25-13/h3-7,21H,2H2,1H3,(H,22,23,24)
InChIKeyNUZMLIKYILVHAO-UHFFFAOYSA-N
MW504.15 g/mol
LogP4.70
Rot. Bonds4

About 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid

3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid (PubChem CID 57484442) has the molecular formula C17H12Br2O6S and a molecular weight of 504.15 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid
PubChem CID57484442
Molecular FormulaC17H12Br2O6S
Molecular Weight504.15 g/mol
Exact Mass501.87
IUPAC Name3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid
SMILESCCc1oc2cc(S(=O)(=O)O)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H12Br2O6S/c1-2-13-15(16(20)8-5-11(18)17(21)12(19)6-8)10-4-3-9(26(22,23)24)7-14(10)25-13/h3-7,21H,2H2,1H3,(H,22,23,24)
InChIKeyNUZMLIKYILVHAO-UHFFFAOYSA-N
XLogP4.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.15
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Benzbromarone
CID 2333
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide
CID 448660
6-Hydroxybenzbromarone
CID 10320994
(3,5-Dibromo-4-methoxyphenyl)(2-ethylbenzofuran-3-yl)methanone
CID 44421473
(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-5-methoxybenzofuran-3-yl)methanone
CID 52952362
(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-5-hydroxybenzofuran-3-yl)methanone
CID 52952363
(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-6-methoxybenzofuran-3-yl)-methanone
CID 52952469
2-(3,5-Dibromo-4-hydroxyphenyl)-1-(2-ethylbenzofuran-3-yl)ethanone
CID 10550967
Methanone, (3,5-dibromo-4-hydroxyphenyl)(2-methyl-3-benzofuranyl)-
CID 44421474
4-[2,6-Dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]butanoic acid
CID 168270776
(2-Butyl-benzofuran-3-yl)-(3,5-dibromo-4-hydroxy-phenyl)-methanone
CID 9846653
Bromobenzarone
CID 125230

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid?
The IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid (CID 57484442) is 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid is CCc1oc2cc(S(=O)(=O)O)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid?
The InChIKey is NUZMLIKYILVHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O6S/c1-2-13-15(16(20)8-5-11(18)17(21)12(19)6-8)10-4-3-9(26(22,23)24)7-14(10)25-13/h3-7,21H,2H2,1H3,(H,22,23,24).
What are the key properties of 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid?
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid has a molecular weight of 504.15 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-sulfonic acid is sourced from PubChem (CID 57484442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).