(3-formylphenyl) thiophene-2-sulfonate

C11H8O4S2 — CID 31390627

IUPAC(3-formylphenyl) thiophene-2-sulfonate
SMILESO=Cc1cccc(OS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C11H8O4S2/c12-8-9-3-1-4-10(7-9)15-17(13,14)11-5-2-6-16-11/h1-8H
InChIKeyLSEYBKZQUCZHIR-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.33
Rot. Bonds4

About (3-formylphenyl) thiophene-2-sulfonate

(3-formylphenyl) thiophene-2-sulfonate (PubChem CID 31390627) has the molecular formula C11H8O4S2 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3-formylphenyl) thiophene-2-sulfonate.

Molecular Properties

Compound Name(3-formylphenyl) thiophene-2-sulfonate
PubChem CID31390627
Molecular FormulaC11H8O4S2
Molecular Weight268.31 g/mol
Exact Mass267.99
IUPAC Name(3-formylphenyl) thiophene-2-sulfonate
SMILESO=Cc1cccc(OS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C11H8O4S2/c12-8-9-3-1-4-10(7-9)15-17(13,14)11-5-2-6-16-11/h1-8H
InChIKeyLSEYBKZQUCZHIR-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.33
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 (3-formylphenyl) thiophene-2-sulfonate?
The IUPAC name of (3-formylphenyl) thiophene-2-sulfonate (CID 31390627) is (3-formylphenyl) thiophene-2-sulfonate.
What is the SMILES notation for (3-formylphenyl) thiophene-2-sulfonate?
The canonical SMILES for (3-formylphenyl) thiophene-2-sulfonate is O=Cc1cccc(OS(=O)(=O)c2cccs2)c1.
What is the InChIKey of (3-formylphenyl) thiophene-2-sulfonate?
The InChIKey is LSEYBKZQUCZHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S2/c12-8-9-3-1-4-10(7-9)15-17(13,14)11-5-2-6-16-11/h1-8H.
What are the key properties of (3-formylphenyl) thiophene-2-sulfonate?
(3-formylphenyl) thiophene-2-sulfonate has a molecular weight of 268.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) thiophene-2-sulfonate is sourced from PubChem (CID 31390627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).