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

C21H16O4S — CID 155540983

IUPAC[4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccc4occc4c3)cc2)cc1
InChIInChI=1S/C21H16O4S/c1-15-2-9-20(10-3-15)26(22,23)25-19-7-4-16(5-8-19)17-6-11-21-18(14-17)12-13-24-21/h2-14H,1H3
InChIKeyYHCRTROKSYQSRE-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.18
Rot. Bonds4

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

[4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 155540983) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is [4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID155540983
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Name[4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccc4occc4c3)cc2)cc1
InChIInChI=1S/C21H16O4S/c1-15-2-9-20(10-3-15)26(22,23)25-19-7-4-16(5-8-19)17-6-11-21-18(14-17)12-13-24-21/h2-14H,1H3
InChIKeyYHCRTROKSYQSRE-UHFFFAOYSA-N
XLogP5.18
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate (CID 155540983) is [4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccc4occc4c3)cc2)cc1.
What is the InChIKey of [4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is YHCRTROKSYQSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4S/c1-15-2-9-20(10-3-15)26(22,23)25-19-7-4-16(5-8-19)17-6-11-21-18(14-17)12-13-24-21/h2-14H,1H3.
What are the key properties of [4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate?
[4-(1-benzofuran-5-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 364.42 g/mol, XLogP of 5.18, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 155540983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).