[1-(2-methylpropyl)cyclohexyl] methanesulfonate

C11H22O3S — CID 142794545

IUPAC[1-(2-methylpropyl)cyclohexyl] methanesulfonate
SMILESCC(C)CC1(OS(C)(=O)=O)CCCCC1
InChIInChI=1S/C11H22O3S/c1-10(2)9-11(14-15(3,12)13)7-5-4-6-8-11/h10H,4-9H2,1-3H3
InChIKeyWNFKMGAWODXHCM-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.71
Rot. Bonds4

About [1-(2-methylpropyl)cyclohexyl] methanesulfonate

[1-(2-methylpropyl)cyclohexyl] methanesulfonate (PubChem CID 142794545) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is [1-(2-methylpropyl)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[1-(2-methylpropyl)cyclohexyl] methanesulfonate
PubChem CID142794545
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name[1-(2-methylpropyl)cyclohexyl] methanesulfonate
SMILESCC(C)CC1(OS(C)(=O)=O)CCCCC1
InChIInChI=1S/C11H22O3S/c1-10(2)9-11(14-15(3,12)13)7-5-4-6-8-11/h10H,4-9H2,1-3H3
InChIKeyWNFKMGAWODXHCM-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.71
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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Related Compounds

[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate
CID 57495033
[1-(2-bromoethyl)cyclopropyl] methanesulfonate
CID 121433318
2-(1-methylsulfonyloxycyclopropyl)acetic acid
CID 11816387
(1-carbamoyloxycyclohexyl) methanesulfonate
CID 146454370
methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
CID 125474845
methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate
CID 165444419
(1-hydroxycyclohexyl)methyl methanesulfonate
CID 90762555
[1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate
CID 87966025
(1-methoxycyclohexyl)methanesulfonamide
CID 131186704
2-methyl-1-[1-(2-methylpropyl)cyclohexyl]propan-1-one
CID 58210371
1-(1-methylcyclopropyl)ethyl methanesulfonate
CID 102620845
1-[1-(2-methylpropyl)cyclopentyl]-4-methylsulfonylbutan-1-one
CID 114965051

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropyl)cyclohexyl] methanesulfonate?
The IUPAC name of [1-(2-methylpropyl)cyclohexyl] methanesulfonate (CID 142794545) is [1-(2-methylpropyl)cyclohexyl] methanesulfonate.
What is the SMILES notation for [1-(2-methylpropyl)cyclohexyl] methanesulfonate?
The canonical SMILES for [1-(2-methylpropyl)cyclohexyl] methanesulfonate is CC(C)CC1(OS(C)(=O)=O)CCCCC1.
What is the InChIKey of [1-(2-methylpropyl)cyclohexyl] methanesulfonate?
The InChIKey is WNFKMGAWODXHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-10(2)9-11(14-15(3,12)13)7-5-4-6-8-11/h10H,4-9H2,1-3H3.
What are the key properties of [1-(2-methylpropyl)cyclohexyl] methanesulfonate?
[1-(2-methylpropyl)cyclohexyl] methanesulfonate has a molecular weight of 234.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)cyclohexyl] methanesulfonate is sourced from PubChem (CID 142794545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).