[1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate

C25H33NO5S — CID 135031862

IUPAC[1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(C)(C)N(OCC3COc4ccccc43)C(C)(C)C2)cc1
InChIInChI=1S/C25H33NO5S/c1-18-10-12-21(13-11-18)32(27,28)31-20-14-24(2,3)26(25(4,5)15-20)30-17-19-16-29-23-9-7-6-8-22(19)23/h6-13,19-20H,14-17H2,1-5H3
InChIKeyVDNJNAKVGVYWGP-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.83
Rot. Bonds6

About [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate

[1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 135031862) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate
PubChem CID135031862
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name[1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC(C)(C)N(OCC3COc4ccccc43)C(C)(C)C2)cc1
InChIInChI=1S/C25H33NO5S/c1-18-10-12-21(13-11-18)32(27,28)31-20-14-24(2,3)26(25(4,5)15-20)30-17-19-16-29-23-9-7-6-8-22(19)23/h6-13,19-20H,14-17H2,1-5H3
InChIKeyVDNJNAKVGVYWGP-UHFFFAOYSA-N
XLogP4.83
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-Dihydro-1-benzofuran-3-ylmethoxy)-2,6-diethyl-2,3,6-trimethylpiperidine
CID 135031863
1-(2,3-Dihydro-1-benzofuran-3-ylmethoxy)-4-methoxy-2,2,6,6-tetramethylpiperidine
CID 135031864
1-(3-Phenyl-2,3-dihydrobenzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidine
CID 12116356
1-(4-Methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine
CID 68550992
1-[1-(2,3-Dihydro-1-benzofuran-3-yl)ethoxy]-2,2,6,6-tetramethylpiperidine
CID 11001174
[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
CID 23247673
[(2R,3S)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
CID 101182831
2,2,6,6-tetramethyl-1-[[(2R,3R)-2-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]methoxy]piperidine
CID 177413833

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate (CID 135031862) is [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC(C)(C)N(OCC3COc4ccccc43)C(C)(C)C2)cc1.
What is the InChIKey of [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is VDNJNAKVGVYWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-18-10-12-21(13-11-18)32(27,28)31-20-14-24(2,3)26(25(4,5)15-20)30-17-19-16-29-23-9-7-6-8-22(19)23/h6-13,19-20H,14-17H2,1-5H3.
What are the key properties of [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate?
[1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 459.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-2,2,6,6-tetramethylpiperidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135031862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).