[2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate

C13H12O5S — CID 11129678

IUPAC[2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)c2ccco2)cc1
InChIInChI=1S/C13H12O5S/c1-10-4-6-11(7-5-10)19(15,16)18-9-12(14)13-3-2-8-17-13/h2-8H,9H2,1H3
InChIKeyAFQSJCWVLQSYBU-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.18
Rot. Bonds5

About [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate

[2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 11129678) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID11129678
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name[2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)c2ccco2)cc1
InChIInChI=1S/C13H12O5S/c1-10-4-6-11(7-5-10)19(15,16)18-9-12(14)13-3-2-8-17-13/h2-8H,9H2,1H3
InChIKeyAFQSJCWVLQSYBU-UHFFFAOYSA-N
XLogP2.18
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate (CID 11129678) is [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)c2ccco2)cc1.
What is the InChIKey of [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is AFQSJCWVLQSYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c1-10-4-6-11(7-5-10)19(15,16)18-9-12(14)13-3-2-8-17-13/h2-8H,9H2,1H3.
What are the key properties of [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
[2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 280.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11129678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).