[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate

C17H32O6S2 — CID 10786947

IUPAC[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](C[C@@H](OS(C)(=O)=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H32O6S2/c1-24(18,19)22-16(14-9-5-3-6-10-14)13-17(23-25(2,20)21)15-11-7-4-8-12-15/h14-17H,3-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyPMVHMZTXIYHZDA-IAGOWNOFSA-N
MW396.57 g/mol
LogP3.23
Rot. Bonds8

About [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate

[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate (PubChem CID 10786947) has the molecular formula C17H32O6S2 and a molecular weight of 396.57 g/mol. Its IUPAC name is [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate
PubChem CID10786947
Molecular FormulaC17H32O6S2
Molecular Weight396.57 g/mol
Exact Mass396.16
IUPAC Name[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H](C[C@@H](OS(C)(=O)=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H32O6S2/c1-24(18,19)22-16(14-9-5-3-6-10-14)13-17(23-25(2,20)21)15-11-7-4-8-12-15/h14-17H,3-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyPMVHMZTXIYHZDA-IAGOWNOFSA-N
XLogP3.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 53.23
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

(2S)-2-cyclohexyl-2-methoxyethanesulfonyl chloride
CID 125041504
(1-cyclohexyl-3-phenylbutyl) sulfamate
CID 177472282
3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate
CID 164747691
[(2S,3R)-4-cyclopentyl-2,3-dihydroxy-4-methylsulfonyloxybutyl] methanesulfonate
CID 140990672
[(1S)-1-cyclohexylethyl] hydrogen sulfate
CID 101191225
propan-2-yl N-cyclohexylsulfamate
CID 56638183
[(2S)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 58665661
2-cyclohexyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 84721149
(3-cyclohexyl-2-methylsulfonylpropyl)cyclohexane
CID 158866728
ethyl 2-cyclohexyl-2-methylsulfonylacetate
CID 102551218
tert-butyl-[(2S,3R)-1-cyclohexyl-3-methylsulfonyloxybutan-2-yl]carbamic acid
CID 87303013
1-cyclopentyl-2-methylsulfonylethanol
CID 115601024

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate?
The IUPAC name of [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate (CID 10786947) is [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate.
What is the SMILES notation for [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate?
The canonical SMILES for [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate is CS(=O)(=O)O[C@H](C[C@@H](OS(C)(=O)=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate?
The InChIKey is PMVHMZTXIYHZDA-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H32O6S2/c1-24(18,19)22-16(14-9-5-3-6-10-14)13-17(23-25(2,20)21)15-11-7-4-8-12-15/h14-17H,3-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate?
[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate has a molecular weight of 396.57 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate is sourced from PubChem (CID 10786947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).