4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate

C12H9O5S- — CID 50874017

IUPAC4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])ccc1-c1ccc(C=O)o1
InChIInChI=1S/C12H10O5S/c1-8-6-10(18(14,15)16)3-4-11(8)12-5-2-9(7-13)17-12/h2-7H,1H3,(H,14,15,16)/p-1
InChIKeyGWEGFWGBIBEZCZ-UHFFFAOYSA-M
MW265.27 g/mol
LogP1.97
Rot. Bonds3

About 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate

4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate (PubChem CID 50874017) has the molecular formula C12H9O5S- and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate
PubChem CID50874017
Molecular FormulaC12H9O5S-
Molecular Weight265.27 g/mol
Exact Mass265.02
IUPAC Name4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])ccc1-c1ccc(C=O)o1
InChIInChI=1S/C12H10O5S/c1-8-6-10(18(14,15)16)3-4-11(8)12-5-2-9(7-13)17-12/h2-7H,1H3,(H,14,15,16)/p-1
InChIKeyGWEGFWGBIBEZCZ-UHFFFAOYSA-M
XLogP1.97
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate?
The IUPAC name of 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate (CID 50874017) is 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate.
What is the SMILES notation for 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate?
The canonical SMILES for 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])ccc1-c1ccc(C=O)o1.
What is the InChIKey of 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate?
The InChIKey is GWEGFWGBIBEZCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O5S/c1-8-6-10(18(14,15)16)3-4-11(8)12-5-2-9(7-13)17-12/h2-7H,1H3,(H,14,15,16)/p-1.
What are the key properties of 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate?
4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate has a molecular weight of 265.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formylfuran-2-yl)-3-methylbenzenesulfonate is sourced from PubChem (CID 50874017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).