[(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
2-(2-methylcyclohexyl)oxysulfonylethanesulfonic acid
CID 151045812
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl methanesulfonate
CID 89440836
(2-methylcyclohexyl) benzenesulfonate
CID 12955852
trans-(1R,2R)-1-methoxy-2-methylcyclohexane
CID 12546407
methane;(4-methyloxolan-3-yl) methanesulfonate
CID 159316160
(2-methylcyclohexyl) carbamate
CID 45090963
(4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate
CID 101451138
[(3S,4S)-4-methyl-1,1-dioxothiolan-3-yl] methanesulfonate
CID 7039170
(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate
CID 3098774
[(1R,2S)-2-methylcyclohexyl] formate
CID 18611348
[(1S,2S)-2-morpholin-4-ylcyclohexyl] methanesulfonate
CID 16738423

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).