bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite

C7H7O3S- — CID 90002069

IUPACbicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite
SMILESO=S([O-])O.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.H2O3S/c1-2-4-7-5-6(7)3-1;1-4(2)3/h1-4H,5H2;(H2,1,2,3)/p-1
InChIKeySANCMEKXANWPSR-UHFFFAOYSA-M
MW171.20 g/mol
LogP0.93
Rot. Bonds

About bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite

bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite (PubChem CID 90002069) has the molecular formula C7H7O3S- and a molecular weight of 171.20 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite
PubChem CID90002069
Molecular FormulaC7H7O3S-
Molecular Weight171.20 g/mol
Exact Mass171.01
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite
SMILESO=S([O-])O.c1ccc2c(c1)C2
InChIInChI=1S/C7H6.H2O3S/c1-2-4-7-5-6(7)3-1;1-4(2)3/h1-4H,5H2;(H2,1,2,3)/p-1
InChIKeySANCMEKXANWPSR-UHFFFAOYSA-M
XLogP0.93
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.93
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[4.1.0]hepta-1,3,5-triene;hydrogen sulfite?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite (CID 90002069) is bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite is O=S([O-])O.c1ccc2c(c1)C2.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite?
The InChIKey is SANCMEKXANWPSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6.H2O3S/c1-2-4-7-5-6(7)3-1;1-4(2)3/h1-4H,5H2;(H2,1,2,3)/p-1.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite?
bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite has a molecular weight of 171.20 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-triene;hydrogen sulfite is sourced from PubChem (CID 90002069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).