[(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate

C10H18O6S2 — CID 11277932

IUPAC[(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CC=CC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C10H18O6S2/c1-17(11,12)15-7-9-5-3-4-6-10(9)8-16-18(2,13)14/h3-4,9-10H,5-8H2,1-2H3/t9-,10+
InChIKeyQXQBWEJTOQIKJY-AOOOYVTPSA-N
MW298.38 g/mol
LogP0.52
Rot. Bonds6

About [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate

[(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate (PubChem CID 11277932) has the molecular formula C10H18O6S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate
PubChem CID11277932
Molecular FormulaC10H18O6S2
Molecular Weight298.38 g/mol
Exact Mass298.05
IUPAC Name[(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CC=CC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C10H18O6S2/c1-17(11,12)15-7-9-5-3-4-6-10(9)8-16-18(2,13)14/h3-4,9-10H,5-8H2,1-2H3/t9-,10+
InChIKeyQXQBWEJTOQIKJY-AOOOYVTPSA-N
XLogP0.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.52
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 [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate?
The IUPAC name of [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate (CID 11277932) is [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CC=CC[C@H]1COS(C)(=O)=O.
What is the InChIKey of [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate?
The InChIKey is QXQBWEJTOQIKJY-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H18O6S2/c1-17(11,12)15-7-9-5-3-4-6-10(9)8-16-18(2,13)14/h3-4,9-10H,5-8H2,1-2H3/t9-,10+.
What are the key properties of [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate?
[(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate has a molecular weight of 298.38 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-(methylsulfonyloxymethyl)cyclohex-3-en-1-yl]methyl methanesulfonate is sourced from PubChem (CID 11277932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).