2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid

C8H8O4S — CID 141162587

IUPAC2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid
SMILESCCc1c(S(=O)(=O)O)ccc2c1O2
InChIInChI=1S/C8H8O4S/c1-2-5-7(13(9,10)11)4-3-6-8(5)12-6/h3-4H,2H2,1H3,(H,9,10,11)
InChIKeySOLDBRGNEUSRQT-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.60
Rot. Bonds2

About 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid

2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid (PubChem CID 141162587) has the molecular formula C8H8O4S and a molecular weight of 200.21 g/mol. Its IUPAC name is 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid.

Molecular Properties

Compound Name2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid
PubChem CID141162587
Molecular FormulaC8H8O4S
Molecular Weight200.21 g/mol
Exact Mass200.01
IUPAC Name2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid
SMILESCCc1c(S(=O)(=O)O)ccc2c1O2
InChIInChI=1S/C8H8O4S/c1-2-5-7(13(9,10)11)4-3-6-8(5)12-6/h3-4H,2H2,1H3,(H,9,10,11)
InChIKeySOLDBRGNEUSRQT-UHFFFAOYSA-N
XLogP1.60
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid?
The IUPAC name of 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid (CID 141162587) is 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid.
What is the SMILES notation for 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid?
The canonical SMILES for 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid is CCc1c(S(=O)(=O)O)ccc2c1O2.
What is the InChIKey of 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid?
The InChIKey is SOLDBRGNEUSRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-2-5-7(13(9,10)11)4-3-6-8(5)12-6/h3-4H,2H2,1H3,(H,9,10,11).
What are the key properties of 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid?
2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid has a molecular weight of 200.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonic acid is sourced from PubChem (CID 141162587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).