2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate

C7H9F2O2S- — CID 162601258

IUPAC2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate
SMILESO=S([O-])C(F)(F)C1CC2CCC21
InChIInChI=1S/C7H10F2O2S/c8-7(9,12(10)11)6-3-4-1-2-5(4)6/h4-6H,1-3H2,(H,10,11)/p-1
InChIKeyKASIYPKLBMOURN-UHFFFAOYSA-M
MW195.21 g/mol
LogP1.50
Rot. Bonds2

About 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate

2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate (PubChem CID 162601258) has the molecular formula C7H9F2O2S- and a molecular weight of 195.21 g/mol. Its IUPAC name is 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate.

Molecular Properties

Compound Name2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate
PubChem CID162601258
Molecular FormulaC7H9F2O2S-
Molecular Weight195.21 g/mol
Exact Mass195.03
IUPAC Name2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate
SMILESO=S([O-])C(F)(F)C1CC2CCC21
InChIInChI=1S/C7H10F2O2S/c8-7(9,12(10)11)6-3-4-1-2-5(4)6/h4-6H,1-3H2,(H,10,11)/p-1
InChIKeyKASIYPKLBMOURN-UHFFFAOYSA-M
XLogP1.50
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 51.50
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 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate?
The IUPAC name of 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate (CID 162601258) is 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate.
What is the SMILES notation for 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate?
The canonical SMILES for 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate is O=S([O-])C(F)(F)C1CC2CCC21.
What is the InChIKey of 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate?
The InChIKey is KASIYPKLBMOURN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10F2O2S/c8-7(9,12(10)11)6-3-4-1-2-5(4)6/h4-6H,1-3H2,(H,10,11)/p-1.
What are the key properties of 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate?
2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate has a molecular weight of 195.21 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.0]hexanyl(difluoro)methanesulfinate is sourced from PubChem (CID 162601258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).