cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C12H11NO3S — CID 99999388

IUPACcis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@@]2(C#N)C=O)cc1
InChIInChI=1S/C12H11NO3S/c1-9-2-4-10(5-3-9)17(15,16)11-6-12(11,7-13)8-14/h2-5,8,11H,6H2,1H3/t11-,12+/m0/s1
InChIKeyXYFBLLBNKIJAJS-NWDGAFQWSA-N
MW249.29 g/mol
LogP1.25
Rot. Bonds3

About cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 99999388) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID99999388
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Namecis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@@]2(C#N)C=O)cc1
InChIInChI=1S/C12H11NO3S/c1-9-2-4-10(5-3-9)17(15,16)11-6-12(11,7-13)8-14/h2-5,8,11H,6H2,1H3/t11-,12+/m0/s1
InChIKeyXYFBLLBNKIJAJS-NWDGAFQWSA-N
XLogP1.25
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102568995
trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 99999413
(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
[(2R)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 99999694
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
trans-(1S,2R)-1-(ethoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999804
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
cis-(1S,2S)-1-(methoxymethyl)-2-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 99999781
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
CID 89149050
(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747386

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 99999388) is cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(C#N)C=O)cc1.
What is the InChIKey of cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is XYFBLLBNKIJAJS-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-9-2-4-10(5-3-9)17(15,16)11-6-12(11,7-13)8-14/h2-5,8,11H,6H2,1H3/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 249.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-formyl-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 99999388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).