3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate

C11H20O3S — CID 11806545

IUPAC3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCC[C@]12CCCC[C@H]1C2
InChIInChI=1S/C11H20O3S/c1-15(12,13)14-8-4-7-11-6-3-2-5-10(11)9-11/h10H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyCYUUJELLLPLTBD-QWRGUYRKSA-N
MW232.34 g/mol
LogP2.32
Rot. Bonds5

About 3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate

3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate (PubChem CID 11806545) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate
PubChem CID11806545
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCC[C@]12CCCC[C@H]1C2
InChIInChI=1S/C11H20O3S/c1-15(12,13)14-8-4-7-11-6-3-2-5-10(11)9-11/h10H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyCYUUJELLLPLTBD-QWRGUYRKSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
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

3-[1-(1,4-dioxocan-2-yl)cyclooctyl]propyl methanesulfonate
CID 88746555
1-cyclohexyl-1-(3-methoxypropyl)cyclohexane
CID 142637156
8-(1-bicyclo[2.2.1]heptanyl)octyl methanesulfonate
CID 87409729
3-(1-bicyclo[3.1.0]hexanyl)propan-1-amine
CID 21392679
3-(1-bicyclo[3.1.0]hexanyl)propan-1-ol
CID 90022517
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
1-butyl-1-cycloheptylcycloheptane
CID 140610618
3-(4,4-difluorocyclohexyl)propyl methanesulfonate
CID 142689451
2-(1-bicyclo[3.1.0]hexanyl)ethanamine
CID 21391834
1-(benzenesulfonylmethyl)bicyclo[4.1.0]heptane
CID 102030045
2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate
CID 102373998
[(2S)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 58665661

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate?
The IUPAC name of 3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate (CID 11806545) is 3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate.
What is the SMILES notation for 3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate?
The canonical SMILES for 3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate is CS(=O)(=O)OCCC[C@]12CCCC[C@H]1C2.
What is the InChIKey of 3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate?
The InChIKey is CYUUJELLLPLTBD-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H20O3S/c1-15(12,13)14-8-4-7-11-6-3-2-5-10(11)9-11/h10H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of 3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate?
3-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate has a molecular weight of 232.34 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-[(1S,6S)-1-bicyclo[4.1.0]heptanyl]propyl methanesulfonate is sourced from PubChem (CID 11806545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).