ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate

C19H18FNO4S — CID 58591888

IUPACethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate
SMILESCCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4S/c1-2-25-18(22)19(14-21,15-8-10-16(20)11-9-15)12-13-26(23,24)17-6-4-3-5-7-17/h3-11H,2,12-13H2,1H3
InChIKeyVAJBHUNGVAPEBR-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.01
Rot. Bonds7

About ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate

ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate (PubChem CID 58591888) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate
PubChem CID58591888
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Nameethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate
SMILESCCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4S/c1-2-25-18(22)19(14-21,15-8-10-16(20)11-9-15)12-13-26(23,24)17-6-4-3-5-7-17/h3-11H,2,12-13H2,1H3
InChIKeyVAJBHUNGVAPEBR-UHFFFAOYSA-N
XLogP3.01
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.01
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-(4-fluorophenyl)butanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate (CID 58591888) is ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate is CCOC(=O)C(C#N)(CCS(=O)(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate?
The InChIKey is VAJBHUNGVAPEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S/c1-2-25-18(22)19(14-21,15-8-10-16(20)11-9-15)12-13-26(23,24)17-6-4-3-5-7-17/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate?
ethyl 4-(benzenesulfonyl)-2-cyano-2-(4-fluorophenyl)butanoate has a molecular weight of 375.42 g/mol, XLogP of 3.01, 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-(4-fluorophenyl)butanoate is sourced from PubChem (CID 58591888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).