2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate

C16H16O4S — CID 14099474

IUPAC2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3ccccc3O2)cc1
InChIInChI=1S/C16H16O4S/c1-12-6-8-15(9-7-12)21(17,18)19-11-14-10-13-4-2-3-5-16(13)20-14/h2-9,14H,10-11H2,1H3
InChIKeyJQUXYELOVDQVSW-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.70
Rot. Bonds4

About 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate

2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 14099474) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate
PubChem CID14099474
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2Cc3ccccc3O2)cc1
InChIInChI=1S/C16H16O4S/c1-12-6-8-15(9-7-12)21(17,18)19-11-14-10-13-4-2-3-5-16(13)20-14/h2-9,14H,10-11H2,1H3
InChIKeyJQUXYELOVDQVSW-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.70
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 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate (CID 14099474) is 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2Cc3ccccc3O2)cc1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is JQUXYELOVDQVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-12-6-8-15(9-7-12)21(17,18)19-11-14-10-13-4-2-3-5-16(13)20-14/h2-9,14H,10-11H2,1H3.
What are the key properties of 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate?
2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 304.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14099474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).