3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate

C14H17NO4S — CID 55355113

IUPAC3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCCCC#N)cc1
InChIInChI=1S/C14H17NO4S/c1-12-4-6-13(7-5-12)20(17,18)11-8-14(16)19-10-3-2-9-15/h4-7H,2-3,8,10-11H2,1H3
InChIKeyYHZGKWHNHIIOMY-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.01
Rot. Bonds7

About 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate

3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 55355113) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID55355113
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCCCC#N)cc1
InChIInChI=1S/C14H17NO4S/c1-12-4-6-13(7-5-12)20(17,18)11-8-14(16)19-10-3-2-9-15/h4-7H,2-3,8,10-11H2,1H3
InChIKeyYHZGKWHNHIIOMY-UHFFFAOYSA-N
XLogP2.01
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 60707481
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 18290567
[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55443512
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168685
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
CID 83967479
ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate (CID 55355113) is 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCCCC#N)cc1.
What is the InChIKey of 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is YHZGKWHNHIIOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-12-4-6-13(7-5-12)20(17,18)11-8-14(16)19-10-3-2-9-15/h4-7H,2-3,8,10-11H2,1H3.
What are the key properties of 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate?
3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 295.36 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 55355113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).