3-cyclohexylpropyl methanesulfonate

C10H20O3S — CID 23111443

IUPAC3-cyclohexylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1CCCCC1
InChIInChI=1S/C10H20O3S/c1-14(11,12)13-9-5-8-10-6-3-2-4-7-10/h10H,2-9H2,1H3
InChIKeyFKGJKJMSGFXIFA-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.32
Rot. Bonds5

About 3-cyclohexylpropyl methanesulfonate

3-cyclohexylpropyl methanesulfonate (PubChem CID 23111443) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 3-cyclohexylpropyl methanesulfonate.

Molecular Properties

Compound Name3-cyclohexylpropyl methanesulfonate
PubChem CID23111443
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name3-cyclohexylpropyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1CCCCC1
InChIInChI=1S/C10H20O3S/c1-14(11,12)13-9-5-8-10-6-3-2-4-7-10/h10H,2-9H2,1H3
InChIKeyFKGJKJMSGFXIFA-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hexyldecyl mesylate
CID 14596246
(3,3-Difluorocyclohexyl)methyl methanesulfonate
CID 112756380
1,2-Bis(methanesulfonyloxymethyl)cyclohexane, (1R,2R)-
CID 253483
2-Ethylhexyl methanesulfonate
CID 13306845
1-Cyclohexylprop-2-ynyl methanesulfonate
CID 90340295
(4,4-Difluorocyclohexyl)methyl methanesulfonate
CID 10868050
(4-Fluorocyclohexyl)methyl methanesulfonate
CID 121273132
3-(4,4-Difluorocyclohexyl)propyl methanesulfonate
CID 142689451
(4,5-Difluoro-2-methylcyclohexyl)methyl methanesulfonate
CID 166752559
Cyclohexylmethyl fluoromethanesulfonate
CID 172784013
2-(4,4-Difluorocyclohexyl)ethyl methanesulfonate
CID 178262126
Cyclohexane-1,2-diyldimethanediyl dimethanesulfonate
CID 274363

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl methanesulfonate?
The IUPAC name of 3-cyclohexylpropyl methanesulfonate (CID 23111443) is 3-cyclohexylpropyl methanesulfonate.
What is the SMILES notation for 3-cyclohexylpropyl methanesulfonate?
The canonical SMILES for 3-cyclohexylpropyl methanesulfonate is CS(=O)(=O)OCCCC1CCCCC1.
What is the InChIKey of 3-cyclohexylpropyl methanesulfonate?
The InChIKey is FKGJKJMSGFXIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-14(11,12)13-9-5-8-10-6-3-2-4-7-10/h10H,2-9H2,1H3.
What are the key properties of 3-cyclohexylpropyl methanesulfonate?
3-cyclohexylpropyl methanesulfonate has a molecular weight of 220.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl methanesulfonate is sourced from PubChem (CID 23111443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).