cyclohexa-1,5-diene-1-sulfinate

C6H7O2S- — CID 21422989

IUPACcyclohexa-1,5-diene-1-sulfinate
SMILESO=S([O-])C1=CCCC=C1
InChIInChI=1S/C6H8O2S/c7-9(8)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,7,8)/p-1
InChIKeyXYABZFMNGZTKJU-UHFFFAOYSA-M
MW143.19 g/mol
LogP1.10
Rot. Bonds1

About cyclohexa-1,5-diene-1-sulfinate

cyclohexa-1,5-diene-1-sulfinate (PubChem CID 21422989) has the molecular formula C6H7O2S- and a molecular weight of 143.19 g/mol. Its IUPAC name is cyclohexa-1,5-diene-1-sulfinate.

Molecular Properties

Compound Namecyclohexa-1,5-diene-1-sulfinate
PubChem CID21422989
Molecular FormulaC6H7O2S-
Molecular Weight143.19 g/mol
Exact Mass143.02
IUPAC Namecyclohexa-1,5-diene-1-sulfinate
SMILESO=S([O-])C1=CCCC=C1
InChIInChI=1S/C6H8O2S/c7-9(8)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,7,8)/p-1
InChIKeyXYABZFMNGZTKJU-UHFFFAOYSA-M
XLogP1.10
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.10
H-Bond Donors ≤ 50
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 cyclohexa-1,5-diene-1-sulfinate?
The IUPAC name of cyclohexa-1,5-diene-1-sulfinate (CID 21422989) is cyclohexa-1,5-diene-1-sulfinate.
What is the SMILES notation for cyclohexa-1,5-diene-1-sulfinate?
The canonical SMILES for cyclohexa-1,5-diene-1-sulfinate is O=S([O-])C1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-diene-1-sulfinate?
The InChIKey is XYABZFMNGZTKJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O2S/c7-9(8)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,7,8)/p-1.
What are the key properties of cyclohexa-1,5-diene-1-sulfinate?
cyclohexa-1,5-diene-1-sulfinate has a molecular weight of 143.19 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-diene-1-sulfinate is sourced from PubChem (CID 21422989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).