ethyl thiophene-2-sulfonate

C6H8O3S2 — CID 11106203

IUPACethyl thiophene-2-sulfonate
SMILESCCOS(=O)(=O)c1cccs1
InChIInChI=1S/C6H8O3S2/c1-2-9-11(7,8)6-4-3-5-10-6/h3-5H,2H2,1H3
InChIKeyMAHIGNMGZMXNSI-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.47
Rot. Bonds3

About ethyl thiophene-2-sulfonate

ethyl thiophene-2-sulfonate (PubChem CID 11106203) has the molecular formula C6H8O3S2 and a molecular weight of 192.26 g/mol. Its IUPAC name is ethyl thiophene-2-sulfonate.

Molecular Properties

Compound Nameethyl thiophene-2-sulfonate
PubChem CID11106203
Molecular FormulaC6H8O3S2
Molecular Weight192.26 g/mol
Exact Mass191.99
IUPAC Nameethyl thiophene-2-sulfonate
SMILESCCOS(=O)(=O)c1cccs1
InChIInChI=1S/C6H8O3S2/c1-2-9-11(7,8)6-4-3-5-10-6/h3-5H,2H2,1H3
InChIKeyMAHIGNMGZMXNSI-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.47
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 ethyl thiophene-2-sulfonate?
The IUPAC name of ethyl thiophene-2-sulfonate (CID 11106203) is ethyl thiophene-2-sulfonate.
What is the SMILES notation for ethyl thiophene-2-sulfonate?
The canonical SMILES for ethyl thiophene-2-sulfonate is CCOS(=O)(=O)c1cccs1.
What is the InChIKey of ethyl thiophene-2-sulfonate?
The InChIKey is MAHIGNMGZMXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S2/c1-2-9-11(7,8)6-4-3-5-10-6/h3-5H,2H2,1H3.
What are the key properties of ethyl thiophene-2-sulfonate?
ethyl thiophene-2-sulfonate has a molecular weight of 192.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl thiophene-2-sulfonate is sourced from PubChem (CID 11106203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).