bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene

C13H13O3S- — CID 174274545

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene
SMILESCc1ccccc1.O=S([O-])O.c1cc2ccc1-2
InChIInChI=1S/C7H8.C6H4.H2O3S/c1-7-5-3-2-4-6-7;1-2-6-4-3-5(1)6;1-4(2)3/h2-6H,1H3;1-4H;(H2,1,2,3)/p-1
InChIKeyWFGMCEBHTVTTDJ-UHFFFAOYSA-M
MW249.31 g/mol
LogP3.00
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene

bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene (PubChem CID 174274545) has the molecular formula C13H13O3S- and a molecular weight of 249.31 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene
PubChem CID174274545
Molecular FormulaC13H13O3S-
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene
SMILESCc1ccccc1.O=S([O-])O.c1cc2ccc1-2
InChIInChI=1S/C7H8.C6H4.H2O3S/c1-7-5-3-2-4-6-7;1-2-6-4-3-5(1)6;1-4(2)3/h2-6H,1H3;1-4H;(H2,1,2,3)/p-1
InChIKeyWFGMCEBHTVTTDJ-UHFFFAOYSA-M
XLogP3.00
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene (CID 174274545) is bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene is Cc1ccccc1.O=S([O-])O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene?
The InChIKey is WFGMCEBHTVTTDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8.C6H4.H2O3S/c1-7-5-3-2-4-6-7;1-2-6-4-3-5(1)6;1-4(2)3/h2-6H,1H3;1-4H;(H2,1,2,3)/p-1.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene?
bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene has a molecular weight of 249.31 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene is sourced from PubChem (CID 174274545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).