cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile

C13H13NO3S — CID 11139961

IUPACcis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile
SMILESN#C[C@H]1CC(=O)CC[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO3S/c14-9-10-8-11(15)6-7-13(10)18(16,17)12-4-2-1-3-5-12/h1-5,10,13H,6-8H2/t10-,13+/m1/s1
InChIKeyQEJNXHKOIFRKNU-MFKMUULPSA-N
MW263.32 g/mol
LogP1.72
Rot. Bonds2

About cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile

cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile (PubChem CID 11139961) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile
PubChem CID11139961
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namecis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile
SMILESN#C[C@H]1CC(=O)CC[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO3S/c14-9-10-8-11(15)6-7-13(10)18(16,17)12-4-2-1-3-5-12/h1-5,10,13H,6-8H2/t10-,13+/m1/s1
InChIKeyQEJNXHKOIFRKNU-MFKMUULPSA-N
XLogP1.72
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonyl)cyclohexane-1-carbonitrile
CID 64690352
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631
4-(benzenesulfonyl)-5-chlorocycloheptan-1-one
CID 11033473
2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile
CID 64689938
7-(benzenesulfonyl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 86729363
(4R)-4-(benzenesulfonyl)azetidin-2-one
CID 51374299
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
trans-(1R,2R)-2-(benzenesulfonyl)cyclopropane-1-carbaldehyde
CID 99999364
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
(2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile
CID 124566701
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691796
2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile
CID 64692024

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile (CID 11139961) is cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile is N#C[C@H]1CC(=O)CC[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile?
The InChIKey is QEJNXHKOIFRKNU-MFKMUULPSA-N. The full InChI is InChI=1S/C13H13NO3S/c14-9-10-8-11(15)6-7-13(10)18(16,17)12-4-2-1-3-5-12/h1-5,10,13H,6-8H2/t10-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile?
cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile has a molecular weight of 263.32 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 11139961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).