(5-formylfuran-2-yl) 2-methylbenzenesulfonate

C12H10O5S — CID 172842195

IUPAC(5-formylfuran-2-yl) 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1ccc(C=O)o1
InChIInChI=1S/C12H10O5S/c1-9-4-2-3-5-11(9)18(14,15)17-12-7-6-10(8-13)16-12/h2-8H,1H3
InChIKeyWYBPMDDQSOFHFD-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.17
Rot. Bonds4

About (5-formylfuran-2-yl) 2-methylbenzenesulfonate

(5-formylfuran-2-yl) 2-methylbenzenesulfonate (PubChem CID 172842195) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is (5-formylfuran-2-yl) 2-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-formylfuran-2-yl) 2-methylbenzenesulfonate
PubChem CID172842195
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name(5-formylfuran-2-yl) 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1ccc(C=O)o1
InChIInChI=1S/C12H10O5S/c1-9-4-2-3-5-11(9)18(14,15)17-12-7-6-10(8-13)16-12/h2-8H,1H3
InChIKeyWYBPMDDQSOFHFD-UHFFFAOYSA-N
XLogP2.17
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-formylfuran-2-yl) 2-methylbenzenesulfonate?
The IUPAC name of (5-formylfuran-2-yl) 2-methylbenzenesulfonate (CID 172842195) is (5-formylfuran-2-yl) 2-methylbenzenesulfonate.
What is the SMILES notation for (5-formylfuran-2-yl) 2-methylbenzenesulfonate?
The canonical SMILES for (5-formylfuran-2-yl) 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)Oc1ccc(C=O)o1.
What is the InChIKey of (5-formylfuran-2-yl) 2-methylbenzenesulfonate?
The InChIKey is WYBPMDDQSOFHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-9-4-2-3-5-11(9)18(14,15)17-12-7-6-10(8-13)16-12/h2-8H,1H3.
What are the key properties of (5-formylfuran-2-yl) 2-methylbenzenesulfonate?
(5-formylfuran-2-yl) 2-methylbenzenesulfonate has a molecular weight of 266.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylfuran-2-yl) 2-methylbenzenesulfonate is sourced from PubChem (CID 172842195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).