(5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate

C27H22O4S — CID 141132393

IUPAC(5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate
SMILESO=S(=O)(OCC1Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2O1)c1ccccc1
InChIInChI=1S/C27H22O4S/c28-32(29,25-14-8-3-9-15-25)30-19-24-17-23-16-22(20-10-4-1-5-11-20)18-26(27(23)31-24)21-12-6-2-7-13-21/h1-16,18,24H,17,19H2
InChIKeyGARZRXHVFGZUNS-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.73
Rot. Bonds6

About (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate

(5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate (PubChem CID 141132393) has the molecular formula C27H22O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate.

Molecular Properties

Compound Name(5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate
PubChem CID141132393
Molecular FormulaC27H22O4S
Molecular Weight442.54 g/mol
Exact Mass442.12
IUPAC Name(5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate
SMILESO=S(=O)(OCC1Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2O1)c1ccccc1
InChIInChI=1S/C27H22O4S/c28-32(29,25-14-8-3-9-15-25)30-19-24-17-23-16-22(20-10-4-1-5-11-20)18-26(27(23)31-24)21-12-6-2-7-13-21/h1-16,18,24H,17,19H2
InChIKeyGARZRXHVFGZUNS-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.73
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 (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate?
The IUPAC name of (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate (CID 141132393) is (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate.
What is the SMILES notation for (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate?
The canonical SMILES for (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate is O=S(=O)(OCC1Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2O1)c1ccccc1.
What is the InChIKey of (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate?
The InChIKey is GARZRXHVFGZUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4S/c28-32(29,25-14-8-3-9-15-25)30-19-24-17-23-16-22(20-10-4-1-5-11-20)18-26(27(23)31-24)21-12-6-2-7-13-21/h1-16,18,24H,17,19H2.
What are the key properties of (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate?
(5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate has a molecular weight of 442.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-diphenyl-2,3-dihydro-1-benzofuran-2-yl)methyl benzenesulfonate is sourced from PubChem (CID 141132393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).