[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene

C13H18O3S — CID 102011153

IUPAC[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene
SMILESCO[C@@H]1CCC[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H18O3S/c1-16-11-6-5-9-13(10-11)17(14,15)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3/t11-,13-/m1/s1
InChIKeyHETGFDRWMWOJJZ-DGCLKSJQSA-N
MW254.35 g/mol
LogP2.42
Rot. Bonds3

About [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene

[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene (PubChem CID 102011153) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene.

Molecular Properties

Compound Name[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene
PubChem CID102011153
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene
SMILESCO[C@@H]1CCC[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H18O3S/c1-16-11-6-5-9-13(10-11)17(14,15)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3/t11-,13-/m1/s1
InChIKeyHETGFDRWMWOJJZ-DGCLKSJQSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene
CID 64718182
(3-fluorocyclohexyl)sulfonylbenzene
CID 66796259
3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
CID 115049970
5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline
CID 81184946
[(1S,2R)-2-methoxycyclohexyl]sulfonylbenzene
CID 102011158
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
1-[(1S,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90106963
3-(benzenesulfonyl)piperidine;ethane
CID 142376077
(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
CID 102011149
(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate
CID 65374740
(3-methoxycyclohexyl) 3-sulfamoylbenzoate
CID 65381914
3-(4-phenylsulfanylphenyl)sulfonylcyclohexane-1-thiol
CID 19366867

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene?
The IUPAC name of [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene (CID 102011153) is [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene.
What is the SMILES notation for [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene?
The canonical SMILES for [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene is CO[C@@H]1CCC[C@@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene?
The InChIKey is HETGFDRWMWOJJZ-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H18O3S/c1-16-11-6-5-9-13(10-11)17(14,15)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene?
[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene has a molecular weight of 254.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene is sourced from PubChem (CID 102011153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).