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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Related Compounds

bicyclo[4.1.0]hepta-1,3,5-triene;methane
CID 157397080
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
hydrogen sulfite;phenol
CID 53433159
bicyclo[4.1.0]hepta-1,3,5-triene;hydroxy-methyl-oxophosphanium
CID 18403077
hydrogen sulfite;phenylsilane
CID 175038327
9,10-dihydroanthracene;methanamine
CID 123513741
hydrogen sulfite;toluene;hydrate
CID 69184571
hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3(35),4,6,9(34),10,12,15(33),16,18,21,23,25(32),27,29-pentadecaene-31,32,33,34,35-pentol
CID 139180144
bicyclo[2.2.0]hexa-1,3,5-triene;hydrogen sulfite;toluene
CID 174274545
bicyclo[4.1.0]hepta-1,3,5-triene;hydroxyurea
CID 19082332
ethane;tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaen-10-one
CID 91439303
decacyclo[57.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50.052,57]trihexaconta-1(63),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54,56,59,61-heptacosaene-2,16-diol
CID 10033475

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).