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

C6H5O3S- — CID 18183251

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite
SMILESO=S([O-])O.c1cc2ccc1-2
InChIInChI=1S/C6H4.H2O3S/c1-2-6-4-3-5(1)6;1-4(2)3/h1-4H;(H2,1,2,3)/p-1
InChIKeyXBRUEVQLBASJKC-UHFFFAOYSA-M
MW157.17 g/mol
LogP1.01
Rot. Bonds

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

bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite (PubChem CID 18183251) has the molecular formula C6H5O3S- and a molecular weight of 157.17 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite
PubChem CID18183251
Molecular FormulaC6H5O3S-
Molecular Weight157.17 g/mol
Exact Mass157.00
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite
SMILESO=S([O-])O.c1cc2ccc1-2
InChIInChI=1S/C6H4.H2O3S/c1-2-6-4-3-5(1)6;1-4(2)3/h1-4H;(H2,1,2,3)/p-1
InChIKeyXBRUEVQLBASJKC-UHFFFAOYSA-M
XLogP1.01
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite (CID 18183251) is bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite is O=S([O-])O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite?
The InChIKey is XBRUEVQLBASJKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4.H2O3S/c1-2-6-4-3-5(1)6;1-4(2)3/h1-4H;(H2,1,2,3)/p-1.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite?
bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite has a molecular weight of 157.17 g/mol, XLogP of 1.01, 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 is sourced from PubChem (CID 18183251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).