2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride

C6H9ClO3S — CID 125449532

IUPAC2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride
SMILESO=S(=O)(Cl)CC12CC(CO1)C2
InChIInChI=1S/C6H9ClO3S/c7-11(8,9)4-6-1-5(2-6)3-10-6/h5H,1-4H2
InChIKeyCBBHWYZBQOJCMB-UHFFFAOYSA-N
MW196.65 g/mol
LogP0.73
Rot. Bonds2

About 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride

2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride (PubChem CID 125449532) has the molecular formula C6H9ClO3S and a molecular weight of 196.65 g/mol. Its IUPAC name is 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride.

Molecular Properties

Compound Name2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride
PubChem CID125449532
Molecular FormulaC6H9ClO3S
Molecular Weight196.65 g/mol
Exact Mass196.00
IUPAC Name2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride
SMILESO=S(=O)(Cl)CC12CC(CO1)C2
InChIInChI=1S/C6H9ClO3S/c7-11(8,9)4-6-1-5(2-6)3-10-6/h5H,1-4H2
InChIKeyCBBHWYZBQOJCMB-UHFFFAOYSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.65
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride?
The IUPAC name of 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride (CID 125449532) is 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride.
What is the SMILES notation for 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride?
The canonical SMILES for 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride is O=S(=O)(Cl)CC12CC(CO1)C2.
What is the InChIKey of 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride?
The InChIKey is CBBHWYZBQOJCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3S/c7-11(8,9)4-6-1-5(2-6)3-10-6/h5H,1-4H2.
What are the key properties of 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride?
2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride has a molecular weight of 196.65 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.1.1]hexan-1-ylmethanesulfonyl chloride is sourced from PubChem (CID 125449532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).