1-bicyclo[2.2.1]heptanyl hydrogen sulfite

C7H12O3S — CID 123493978

IUPAC1-bicyclo[2.2.1]heptanyl hydrogen sulfite
SMILESO=S(O)OC12CCC(CC1)C2
InChIInChI=1S/C7H12O3S/c8-11(9)10-7-3-1-6(5-7)2-4-7/h6H,1-5H2,(H,8,9)
InChIKeyMUPNJMWJVSQLQT-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.47
Rot. Bonds2

About 1-bicyclo[2.2.1]heptanyl hydrogen sulfite

1-bicyclo[2.2.1]heptanyl hydrogen sulfite (PubChem CID 123493978) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl hydrogen sulfite.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyl hydrogen sulfite
PubChem CID123493978
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name1-bicyclo[2.2.1]heptanyl hydrogen sulfite
SMILESO=S(O)OC12CCC(CC1)C2
InChIInChI=1S/C7H12O3S/c8-11(9)10-7-3-1-6(5-7)2-4-7/h6H,1-5H2,(H,8,9)
InChIKeyMUPNJMWJVSQLQT-UHFFFAOYSA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.47
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 1-bicyclo[2.2.1]heptanyl hydrogen sulfite?
The IUPAC name of 1-bicyclo[2.2.1]heptanyl hydrogen sulfite (CID 123493978) is 1-bicyclo[2.2.1]heptanyl hydrogen sulfite.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl hydrogen sulfite?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyl hydrogen sulfite is O=S(O)OC12CCC(CC1)C2.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyl hydrogen sulfite?
The InChIKey is MUPNJMWJVSQLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-11(9)10-7-3-1-6(5-7)2-4-7/h6H,1-5H2,(H,8,9).
What are the key properties of 1-bicyclo[2.2.1]heptanyl hydrogen sulfite?
1-bicyclo[2.2.1]heptanyl hydrogen sulfite has a molecular weight of 176.24 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyl hydrogen sulfite is sourced from PubChem (CID 123493978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).