4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid

C24H16Br2O8S — CID 10282662

IUPAC4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid
SMILESCCc1oc2ccccc2c1C(=O)c1cc(Br)c(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)c(Br)c1
InChIInChI=1S/C24H16Br2O8S/c1-2-19-21(15-5-3-4-6-20(15)33-19)22(28)12-9-16(25)23(17(26)10-12)34-35(31,32)13-7-8-14(24(29)30)18(27)11-13/h3-11,27H,2H2,1H3,(H,29,30)
InChIKeyAQZZVXADRQRYGQ-UHFFFAOYSA-N
MW624.26 g/mol
LogP5.92
Rot. Bonds7

About 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid

4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid (PubChem CID 10282662) has the molecular formula C24H16Br2O8S and a molecular weight of 624.26 g/mol. Its IUPAC name is 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid
PubChem CID10282662
Molecular FormulaC24H16Br2O8S
Molecular Weight624.26 g/mol
Exact Mass621.89
IUPAC Name4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid
SMILESCCc1oc2ccccc2c1C(=O)c1cc(Br)c(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)c(Br)c1
InChIInChI=1S/C24H16Br2O8S/c1-2-19-21(15-5-3-4-6-20(15)33-19)22(28)12-9-16(25)23(17(26)10-12)34-35(31,32)13-7-8-14(24(29)30)18(27)11-13/h3-11,27H,2H2,1H3,(H,29,30)
InChIKeyAQZZVXADRQRYGQ-UHFFFAOYSA-N
XLogP5.92
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.26
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid?
The IUPAC name of 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid (CID 10282662) is 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid is CCc1oc2ccccc2c1C(=O)c1cc(Br)c(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)c(Br)c1.
What is the InChIKey of 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid?
The InChIKey is AQZZVXADRQRYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2O8S/c1-2-19-21(15-5-3-4-6-20(15)33-19)22(28)12-9-16(25)23(17(26)10-12)34-35(31,32)13-7-8-14(24(29)30)18(27)11-13/h3-11,27H,2H2,1H3,(H,29,30).
What are the key properties of 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid?
4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid has a molecular weight of 624.26 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]sulfonyl-2-hydroxybenzoic acid is sourced from PubChem (CID 10282662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).