4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid

C27H18O7S — CID 10719718

IUPAC4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4coc5ccccc45)cc3)cc2)cc1O
InChIInChI=1S/C27H18O7S/c28-25-15-21(13-14-23(25)27(29)30)35(31,32)34-20-11-9-18(10-12-20)17-5-7-19(8-6-17)24-16-33-26-4-2-1-3-22(24)26/h1-16,28H,(H,29,30)
InChIKeyWOTODPFQZMESJR-UHFFFAOYSA-N
MW486.50 g/mol
LogP5.94
Rot. Bonds6

About 4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid

4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid (PubChem CID 10719718) has the molecular formula C27H18O7S and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid
PubChem CID10719718
Molecular FormulaC27H18O7S
Molecular Weight486.50 g/mol
Exact Mass486.08
IUPAC Name4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4coc5ccccc45)cc3)cc2)cc1O
InChIInChI=1S/C27H18O7S/c28-25-15-21(13-14-23(25)27(29)30)35(31,32)34-20-11-9-18(10-12-20)17-5-7-19(8-6-17)24-16-33-26-4-2-1-3-22(24)26/h1-16,28H,(H,29,30)
InChIKeyWOTODPFQZMESJR-UHFFFAOYSA-N
XLogP5.94
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid (CID 10719718) is 4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid is O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4coc5ccccc45)cc3)cc2)cc1O.
What is the InChIKey of 4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid?
The InChIKey is WOTODPFQZMESJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O7S/c28-25-15-21(13-14-23(25)27(29)30)35(31,32)34-20-11-9-18(10-12-20)17-5-7-19(8-6-17)24-16-33-26-4-2-1-3-22(24)26/h1-16,28H,(H,29,30).
What are the key properties of 4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid?
4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid has a molecular weight of 486.50 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-benzofuran-3-yl)phenyl]phenoxy]sulfonyl-2-hydroxybenzoic acid is sourced from PubChem (CID 10719718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).