ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate

C19H19NO4S — CID 15522315

IUPACethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate
SMILESCCOC(=O)CC(c1ccccc1)C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-2-24-19(21)13-17(15-9-5-3-6-10-15)18(14-20)25(22,23)16-11-7-4-8-12-16/h3-12,17-18H,2,13H2,1H3
InChIKeyDJDZLUCBSYZBST-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.09
Rot. Bonds7

About ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate

ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate (PubChem CID 15522315) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate
PubChem CID15522315
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Nameethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate
SMILESCCOC(=O)CC(c1ccccc1)C(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-2-24-19(21)13-17(15-9-5-3-6-10-15)18(14-20)25(22,23)16-11-7-4-8-12-16/h3-12,17-18H,2,13H2,1H3
InChIKeyDJDZLUCBSYZBST-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
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Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
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Dihydro-Rofecoxib
CID 74994976
Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate (CID 15522315) is ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate is CCOC(=O)CC(c1ccccc1)C(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate?
The InChIKey is DJDZLUCBSYZBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-2-24-19(21)13-17(15-9-5-3-6-10-15)18(14-20)25(22,23)16-11-7-4-8-12-16/h3-12,17-18H,2,13H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate?
ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate has a molecular weight of 357.43 g/mol, XLogP of 3.09, 7 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-phenylbutanoate is sourced from PubChem (CID 15522315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).