(4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate

C22H20O5S — CID 25131482

IUPAC(4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(=O)c3cc(-c4ccccc4)oc3C2)cc1
InChIInChI=1S/C22H20O5S/c1-15-7-9-18(10-8-15)28(24,25)26-14-16-11-20(23)19-13-21(27-22(19)12-16)17-5-3-2-4-6-17/h2-10,13,16H,11-12,14H2,1H3
InChIKeyABSVKMFVTLFRHU-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.41
Rot. Bonds5

About (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate

(4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate (PubChem CID 25131482) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate
PubChem CID25131482
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Name(4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(=O)c3cc(-c4ccccc4)oc3C2)cc1
InChIInChI=1S/C22H20O5S/c1-15-7-9-18(10-8-15)28(24,25)26-14-16-11-20(23)19-13-21(27-22(19)12-16)17-5-3-2-4-6-17/h2-10,13,16H,11-12,14H2,1H3
InChIKeyABSVKMFVTLFRHU-UHFFFAOYSA-N
XLogP4.41
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-1,5,6,7-tetrahydroindol-6-yl)methyl 4-methylbenzenesulfonate
CID 101201279
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 15634536
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(4-fluoro-7-phenyl-2,3-dihydro-1-benzofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 86599111
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[7-(4-fluorophenyl)-5-phenyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599349
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
[(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 10982898

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate (CID 25131482) is (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(=O)c3cc(-c4ccccc4)oc3C2)cc1.
What is the InChIKey of (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is ABSVKMFVTLFRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-15-7-9-18(10-8-15)28(24,25)26-14-16-11-20(23)19-13-21(27-22(19)12-16)17-5-3-2-4-6-17/h2-10,13,16H,11-12,14H2,1H3.
What are the key properties of (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate?
(4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 396.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 25131482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).