prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate

C18H18O4S — CID 25111405

IUPACprop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate
SMILESC=CCOC(=O)C(C)(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-3-14-22-17(19)18(2,15-10-6-4-7-11-15)23(20,21)16-12-8-5-9-13-16/h3-13H,1,14H2,2H3
InChIKeyZZHJHYRJHJTMDL-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.10
Rot. Bonds6

About prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate

prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate (PubChem CID 25111405) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate
PubChem CID25111405
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Nameprop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate
SMILESC=CCOC(=O)C(C)(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-3-14-22-17(19)18(2,15-10-6-4-7-11-15)23(20,21)16-12-8-5-9-13-16/h3-13H,1,14H2,2H3
InChIKeyZZHJHYRJHJTMDL-UHFFFAOYSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 5090
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MF-tricyclic
CID 127923
Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methoxy-5-methyl-5H-furan-2-one
CID 21472747
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate?
The IUPAC name of prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate (CID 25111405) is prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate.
What is the SMILES notation for prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate?
The canonical SMILES for prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate is C=CCOC(=O)C(C)(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate?
The InChIKey is ZZHJHYRJHJTMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-3-14-22-17(19)18(2,15-10-6-4-7-11-15)23(20,21)16-12-8-5-9-13-16/h3-13H,1,14H2,2H3.
What are the key properties of prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate?
prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate has a molecular weight of 330.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate is sourced from PubChem (CID 25111405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).