ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate

C19H19NO4S — CID 11660431

IUPACethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
SMILESCCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-2-24-18(21)19(15-20,16-9-5-3-6-10-16)13-14-25(22,23)17-11-7-4-8-12-17/h3-12H,2,13-14H2,1H3
InChIKeyZRGOUEQNYPOMFL-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.88
Rot. Bonds7

About ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate

ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate (PubChem CID 11660431) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
PubChem CID11660431
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Nameethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
SMILESCCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-2-24-18(21)19(15-20,16-9-5-3-6-10-16)13-14-25(22,23)17-11-7-4-8-12-17/h3-12H,2,13-14H2,1H3
InChIKeyZRGOUEQNYPOMFL-UHFFFAOYSA-N
XLogP2.88
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate (CID 11660431) is ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate is CCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate?
The InChIKey is ZRGOUEQNYPOMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-2-24-18(21)19(15-20,16-9-5-3-6-10-16)13-14-25(22,23)17-11-7-4-8-12-17/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate?
ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate has a molecular weight of 357.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate is sourced from PubChem (CID 11660431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).