(4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate

C9H18O6S2 — CID 101451138

IUPAC(4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate
SMILESCC1CCC(OS(C)(=O)=O)C(OS(C)(=O)=O)C1
InChIInChI=1S/C9H18O6S2/c1-7-4-5-8(14-16(2,10)11)9(6-7)15-17(3,12)13/h7-9H,4-6H2,1-3H3
InChIKeyRMRSFROJPVMRRC-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.50
Rot. Bonds4

About (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate

(4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate (PubChem CID 101451138) has the molecular formula C9H18O6S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate.

Molecular Properties

Compound Name(4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate
PubChem CID101451138
Molecular FormulaC9H18O6S2
Molecular Weight286.37 g/mol
Exact Mass286.05
IUPAC Name(4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate
SMILESCC1CCC(OS(C)(=O)=O)C(OS(C)(=O)=O)C1
InChIInChI=1S/C9H18O6S2/c1-7-4-5-8(14-16(2,10)11)9(6-7)15-17(3,12)13/h7-9H,4-6H2,1-3H3
InChIKeyRMRSFROJPVMRRC-UHFFFAOYSA-N
XLogP0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-methylcyclohexyl] methanesulfonate
CID 86685285
(5-methyl-2-propan-2-ylcyclohexyl) chloromethanesulfonate
CID 13159706
[(3R,4R)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 54191195
(4-methylsulfonyloxypyrrolidin-3-yl) methanesulfonate
CID 13329888
methane;(4-methyloxolan-3-yl) methanesulfonate
CID 159316160
[(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate
CID 165350844
CID 175781698
CID 175781698
[(3S,4S)-4-methyl-1,1-dioxothiolan-3-yl] methanesulfonate
CID 7039170
(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate
CID 3098774
(3R)-1,3-dimethylcyclopentane
CID 13119651
1,3,6,8-tetramethylcyclodecane
CID 162455053
[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] methanesulfonate
CID 10679764

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate?
The IUPAC name of (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate (CID 101451138) is (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate.
What is the SMILES notation for (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate?
The canonical SMILES for (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate is CC1CCC(OS(C)(=O)=O)C(OS(C)(=O)=O)C1.
What is the InChIKey of (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate?
The InChIKey is RMRSFROJPVMRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6S2/c1-7-4-5-8(14-16(2,10)11)9(6-7)15-17(3,12)13/h7-9H,4-6H2,1-3H3.
What are the key properties of (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate?
(4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate has a molecular weight of 286.37 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-methylsulfonyloxycyclohexyl) methanesulfonate is sourced from PubChem (CID 101451138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).