[(1R,2S)-2-methylcyclohexyl] methanesulfonate

C8H16O3S — CID 86685285

IUPAC[(1R,2S)-2-methylcyclohexyl] methanesulfonate
SMILESC[C@H]1CCCC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-7-5-3-4-6-8(7)11-12(2,9)10/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyWQACUBIAIFEJIX-JGVFFNPUSA-N
MW192.28 g/mol
LogP1.54
Rot. Bonds2

About [(1R,2S)-2-methylcyclohexyl] methanesulfonate

[(1R,2S)-2-methylcyclohexyl] methanesulfonate (PubChem CID 86685285) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is [(1R,2S)-2-methylcyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S)-2-methylcyclohexyl] methanesulfonate
PubChem CID86685285
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name[(1R,2S)-2-methylcyclohexyl] methanesulfonate
SMILESC[C@H]1CCCC[C@H]1OS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-7-5-3-4-6-8(7)11-12(2,9)10/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyWQACUBIAIFEJIX-JGVFFNPUSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2S)-2-methylcyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2S)-2-methylcyclohexyl] methanesulfonate (CID 86685285) is [(1R,2S)-2-methylcyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2S)-2-methylcyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2S)-2-methylcyclohexyl] methanesulfonate is C[C@H]1CCCC[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(1R,2S)-2-methylcyclohexyl] methanesulfonate?
The InChIKey is WQACUBIAIFEJIX-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H16O3S/c1-7-5-3-4-6-8(7)11-12(2,9)10/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of [(1R,2S)-2-methylcyclohexyl] methanesulfonate?
[(1R,2S)-2-methylcyclohexyl] methanesulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methylcyclohexyl] methanesulfonate is sourced from PubChem (CID 86685285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).