(3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate

C10H16O6S2 — CID 87138454

IUPAC(3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C2C=CC(C2)C1OS(C)(=O)=O
InChIInChI=1S/C10H16O6S2/c1-17(11,12)15-6-9-7-3-4-8(5-7)10(9)16-18(2,13)14/h3-4,7-10H,5-6H2,1-2H3
InChIKeyYTTBAIZTXZURDP-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.13
Rot. Bonds5

About (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate

(3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate (PubChem CID 87138454) has the molecular formula C10H16O6S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate
PubChem CID87138454
Molecular FormulaC10H16O6S2
Molecular Weight296.37 g/mol
Exact Mass296.04
IUPAC Name(3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C2C=CC(C2)C1OS(C)(=O)=O
InChIInChI=1S/C10H16O6S2/c1-17(11,12)15-6-9-7-3-4-8(5-7)10(9)16-18(2,13)14/h3-4,7-10H,5-6H2,1-2H3
InChIKeyYTTBAIZTXZURDP-UHFFFAOYSA-N
XLogP0.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate?
The IUPAC name of (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate (CID 87138454) is (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate.
What is the SMILES notation for (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate?
The canonical SMILES for (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate is CS(=O)(=O)OCC1C2C=CC(C2)C1OS(C)(=O)=O.
What is the InChIKey of (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate?
The InChIKey is YTTBAIZTXZURDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S2/c1-17(11,12)15-6-9-7-3-4-8(5-7)10(9)16-18(2,13)14/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate?
(3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate has a molecular weight of 296.37 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyloxy-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate is sourced from PubChem (CID 87138454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).