ethyl 2-(benzenesulfonyl)-4-phenylbutanoate

C18H20O4S — CID 102448987

IUPACethyl 2-(benzenesulfonyl)-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O4S/c1-2-22-18(19)17(14-13-15-9-5-3-6-10-15)23(20,21)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3
InChIKeyZZQIDPQOCDZCCF-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2-(benzenesulfonyl)-4-phenylbutanoate

ethyl 2-(benzenesulfonyl)-4-phenylbutanoate (PubChem CID 102448987) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-4-phenylbutanoate
PubChem CID102448987
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Nameethyl 2-(benzenesulfonyl)-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O4S/c1-2-22-18(19)17(14-13-15-9-5-3-6-10-15)23(20,21)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3
InChIKeyZZQIDPQOCDZCCF-UHFFFAOYSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 2-(4-methylphenyl)sulfonyl-5-phenylheptanoate
CID 23047896
ethyl (E)-8-acetyloxy-2-(benzenesulfonyl)oct-6-enoate
CID 10714057
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
ethyl 2-(benzenesulfonyl)-4-methoxy-6-phenoxyhexanoate
CID 172803404
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
1-(benzenesulfonyl)-3-phenylpropan-1-amine;hydrobromide
CID 19070477
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-4-phenylbutanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-4-phenylbutanoate (CID 102448987) is ethyl 2-(benzenesulfonyl)-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-4-phenylbutanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-4-phenylbutanoate?
The InChIKey is ZZQIDPQOCDZCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-2-22-18(19)17(14-13-15-9-5-3-6-10-15)23(20,21)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-4-phenylbutanoate?
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate has a molecular weight of 332.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-4-phenylbutanoate is sourced from PubChem (CID 102448987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).