[(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate

C8H14O7S3 — CID 100969485

IUPAC[(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@H](OS(C)(=O)=O)[C@H]2CSC[C@@H]1O2
InChIInChI=1S/C8H14O7S3/c1-17(9,10)14-7-5-3-16-4-6(13-5)8(7)15-18(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyZVCDTUDTLGSZDB-ULAWRXDQSA-N
MW318.39 g/mol
LogP-0.81
Rot. Bonds4

About [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate

[(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate (PubChem CID 100969485) has the molecular formula C8H14O7S3 and a molecular weight of 318.39 g/mol. Its IUPAC name is [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate
PubChem CID100969485
Molecular FormulaC8H14O7S3
Molecular Weight318.39 g/mol
Exact Mass317.99
IUPAC Name[(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@H](OS(C)(=O)=O)[C@H]2CSC[C@@H]1O2
InChIInChI=1S/C8H14O7S3/c1-17(9,10)14-7-5-3-16-4-6(13-5)8(7)15-18(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyZVCDTUDTLGSZDB-ULAWRXDQSA-N
XLogP-0.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate?
The IUPAC name of [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate (CID 100969485) is [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate.
What is the SMILES notation for [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate?
The canonical SMILES for [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate is CS(=O)(=O)O[C@H]1[C@H](OS(C)(=O)=O)[C@H]2CSC[C@@H]1O2.
What is the InChIKey of [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate?
The InChIKey is ZVCDTUDTLGSZDB-ULAWRXDQSA-N. The full InChI is InChI=1S/C8H14O7S3/c1-17(9,10)14-7-5-3-16-4-6(13-5)8(7)15-18(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate?
[(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate has a molecular weight of 318.39 g/mol, XLogP of -0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate is sourced from PubChem (CID 100969485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).