1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile

C13H13NO4S — CID 102569229

IUPAC1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCOc1ccc(C2C(S(C)(=O)=O)C2(C#N)C=O)cc1
InChIInChI=1S/C13H13NO4S/c1-18-10-5-3-9(4-6-10)11-12(19(2,16)17)13(11,7-14)8-15/h3-6,8,11-12H,1-2H3
InChIKeyMVFNODRHIBKBIQ-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.91
Rot. Bonds4

About 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile

1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile (PubChem CID 102569229) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
PubChem CID102569229
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCOc1ccc(C2C(S(C)(=O)=O)C2(C#N)C=O)cc1
InChIInChI=1S/C13H13NO4S/c1-18-10-5-3-9(4-6-10)11-12(19(2,16)17)13(11,7-14)8-15/h3-6,8,11-12H,1-2H3
InChIKeyMVFNODRHIBKBIQ-UHFFFAOYSA-N
XLogP0.91
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 102569369
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124859014
(1R,2S,3R)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-formylcyclopropane-1-carbonitrile
CID 129413074
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
(1S,2R,3S)-2-(benzenesulfonyl)-1-formyl-3-phenylcyclopropane-1-carbonitrile
CID 124859295
(1R,2S,3S)-1-(hydroxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858964
(1R,2S,3S)-1-(aminomethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858405
(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile
CID 124857263
(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746400
(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile
CID 124675700
(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412994
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124857450

Frequently Asked Questions

What is the IUPAC name of 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile (CID 102569229) is 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile is COc1ccc(C2C(S(C)(=O)=O)C2(C#N)C=O)cc1.
What is the InChIKey of 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is MVFNODRHIBKBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-10-5-3-9(4-6-10)11-12(19(2,16)17)13(11,7-14)8-15/h3-6,8,11-12H,1-2H3.
What are the key properties of 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 279.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 102569229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).