ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate

C15H19NO4S — CID 11130669

IUPACethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-4-20-14(17)10-15(2,3)13(11-16)21(18,19)12-8-6-5-7-9-12/h5-9,13H,4,10H2,1-3H3
InChIKeyGRAILCXIXGJZCF-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.33
Rot. Bonds6

About ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate

ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate (PubChem CID 11130669) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate
PubChem CID11130669
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Nameethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-4-20-14(17)10-15(2,3)13(11-16)21(18,19)12-8-6-5-7-9-12/h5-9,13H,4,10H2,1-3H3
InChIKeyGRAILCXIXGJZCF-UHFFFAOYSA-N
XLogP2.33
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate
CID 40733935
ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate
CID 11671058
ethyl 3-anilino-3-cyanopropanoate
CID 66432357
ethyl (3S)-3-hydroxy-3-phenyl-3-pyridin-2-ylpropanoate
CID 124644619
ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
CID 134835548
ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate
CID 169099140
ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
CID 15323079
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
CID 23504088
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
ethyl 3,3-difluoro-3-pyridin-2-ylpropanoate
CID 83853858
ethyl 2-phenylsulfonothioyloxyacetate
CID 23464249

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate (CID 11130669) is ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate is CCOC(=O)CC(C)(C)C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate?
The InChIKey is GRAILCXIXGJZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-20-14(17)10-15(2,3)13(11-16)21(18,19)12-8-6-5-7-9-12/h5-9,13H,4,10H2,1-3H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate?
ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate has a molecular weight of 309.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate is sourced from PubChem (CID 11130669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).