ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate

C20H21NO6S2 — CID 11690633

IUPACethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate
SMILESCCOC(=O)C(C)(C#N)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO6S2/c1-3-27-19(22)20(2,15-21)14-18(28(23,24)16-10-6-4-7-11-16)29(25,26)17-12-8-5-9-13-17/h4-13,18H,3,14H2,1-2H3
InChIKeyLQYDHIOCPCMUFP-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.74
Rot. Bonds8

About ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate

ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate (PubChem CID 11690633) has the molecular formula C20H21NO6S2 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate
PubChem CID11690633
Molecular FormulaC20H21NO6S2
Molecular Weight435.52 g/mol
Exact Mass435.08
IUPAC Nameethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate
SMILESCCOC(=O)C(C)(C#N)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21NO6S2/c1-3-27-19(22)20(2,15-21)14-18(28(23,24)16-10-6-4-7-11-16)29(25,26)17-12-8-5-9-13-17/h4-13,18H,3,14H2,1-2H3
InChIKeyLQYDHIOCPCMUFP-UHFFFAOYSA-N
XLogP2.74
TPSA118.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
3-(2,2-Dimethylbutanoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide;triphenylsulfanium
CID 159340957
Ethyl 4,4-bis(benzenesulfonyl)-2-benzyl-2-cyanobutanoate
CID 11511836
Ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyanohexanoate
CID 11691460
Ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
CID 15323079
Ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate
CID 90814169
ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate
CID 134900588
Ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate
CID 135035884
Ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-(diethoxymethyl)butanoate
CID 135055305
Methyl 4,4-bis(benzenesulfonyl)-2,2-dimethylbutanoate
CID 139257034
Ethyl 5,5-bis(benzenesulfonyl)-2-fluoro-3-methylpentanoate
CID 177579623
ethyl (E)-2-(benzenesulfonyl)-5-phenylselanylpent-4-enoate
CID 10812198

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate?
The IUPAC name of ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate (CID 11690633) is ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate.
What is the SMILES notation for ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate?
The canonical SMILES for ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate is CCOC(=O)C(C)(C#N)CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate?
The InChIKey is LQYDHIOCPCMUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S2/c1-3-27-19(22)20(2,15-21)14-18(28(23,24)16-10-6-4-7-11-16)29(25,26)17-12-8-5-9-13-17/h4-13,18H,3,14H2,1-2H3.
What are the key properties of ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate?
ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate has a molecular weight of 435.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate is sourced from PubChem (CID 11690633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).