(1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride

C6H9ClO3S — CID 130866757

IUPAC(1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride
SMILESO=S(=O)(Cl)[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C6H9ClO3S/c7-11(8,9)6-3-4-1-2-5(6)10-4/h4-6H,1-3H2/t4-,5+,6+/m0/s1
InChIKeyXGNHBUMUMKXCQY-KVQBGUIXSA-N
MW196.65 g/mol
LogP0.87
Rot. Bonds1

About (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride

(1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride (PubChem CID 130866757) has the molecular formula C6H9ClO3S and a molecular weight of 196.65 g/mol. Its IUPAC name is (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride.

Molecular Properties

Compound Name(1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride
PubChem CID130866757
Molecular FormulaC6H9ClO3S
Molecular Weight196.65 g/mol
Exact Mass196.00
IUPAC Name(1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride
SMILESO=S(=O)(Cl)[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C6H9ClO3S/c7-11(8,9)6-3-4-1-2-5(6)10-4/h4-6H,1-3H2/t4-,5+,6+/m0/s1
InChIKeyXGNHBUMUMKXCQY-KVQBGUIXSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.65
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride?
The IUPAC name of (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride (CID 130866757) is (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride.
What is the SMILES notation for (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride?
The canonical SMILES for (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride is O=S(=O)(Cl)[C@@H]1C[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride?
The InChIKey is XGNHBUMUMKXCQY-KVQBGUIXSA-N. The full InChI is InChI=1S/C6H9ClO3S/c7-11(8,9)6-3-4-1-2-5(6)10-4/h4-6H,1-3H2/t4-,5+,6+/m0/s1.
What are the key properties of (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride?
(1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride has a molecular weight of 196.65 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl chloride is sourced from PubChem (CID 130866757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).