[4-(1-benzofuran-5-yl)phenyl] benzenesulfonate

C20H14O4S — CID 155556148

IUPAC[4-(1-benzofuran-5-yl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)c1ccccc1
InChIInChI=1S/C20H14O4S/c21-25(22,19-4-2-1-3-5-19)24-18-9-6-15(7-10-18)16-8-11-20-17(14-16)12-13-23-20/h1-14H
InChIKeyVCQHLGCTOAQLRE-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.87
Rot. Bonds4

About [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate

[4-(1-benzofuran-5-yl)phenyl] benzenesulfonate (PubChem CID 155556148) has the molecular formula C20H14O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(1-benzofuran-5-yl)phenyl] benzenesulfonate
PubChem CID155556148
Molecular FormulaC20H14O4S
Molecular Weight350.40 g/mol
Exact Mass350.06
IUPAC Name[4-(1-benzofuran-5-yl)phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)c1ccccc1
InChIInChI=1S/C20H14O4S/c21-25(22,19-4-2-1-3-5-19)24-18-9-6-15(7-10-18)16-8-11-20-17(14-16)12-13-23-20/h1-14H
InChIKeyVCQHLGCTOAQLRE-UHFFFAOYSA-N
XLogP4.87
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Benzofuran-2-yl)benzenesulfonamide
CID 127029022
Dibenzo(b,d)furan-2-carboxaldehyde
CID 220843
3-[4'-(2-Benzyl-benzofuran-3-yl)-biphenyl-4-yloxysulfonyl]-benzoic acid
CID 9829273
4-[4'-(2-Benzyl-benzofuran-3-yl)-biphenyl-4-yloxysulfonyl]-benzoic acid
CID 9850783
2-Methyl-5-{3-[4-(methylsulfonyl)phenyl]-1-benzofuran-5-yl}-1,3,4-oxadiazole
CID 45482760
2-{3-[4-(Ethylsulfonyl)phenyl]-1-benzofuran-5-yl}-5-methyl-1,3,4-oxadiazole
CID 45482766
Dibenzofuran-2-sulphonic acid
CID 522803
4-(4''-Benzofuran-3-yl-biphenyl-4-yloxysulfonyl)-2-hydroxy-benzoic acid
CID 10719718
[4-(1-Benzofuran-5-yl)phenyl] 4-fluorobenzenesulfonate
CID 155519083
[4-(1-Benzofuran-5-yl)phenyl] propane-1-sulfonate
CID 155520260
[4-(1-Benzofuran-5-yl)phenyl] cyclohexanesulfonate
CID 155523274
2-(4-Fluorophenyl)-3-(4-methylsulfonylphenyl)-1-benzofuran
CID 155536520

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate?
The IUPAC name of [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate (CID 155556148) is [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)c1ccccc1.
What is the InChIKey of [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate?
The InChIKey is VCQHLGCTOAQLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4S/c21-25(22,19-4-2-1-3-5-19)24-18-9-6-15(7-10-18)16-8-11-20-17(14-16)12-13-23-20/h1-14H.
What are the key properties of [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate?
[4-(1-benzofuran-5-yl)phenyl] benzenesulfonate has a molecular weight of 350.40 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-5-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 155556148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).