methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate

C17H18O5S — CID 10936544

IUPACmethyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1C=CC=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H18O5S/c1-12(18)16(17(19)22-2)13-7-6-10-15(11-13)23(20,21)14-8-4-3-5-9-14/h3-10,13,16H,11H2,1-2H3
InChIKeyBPJSVNOYOQVIFX-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.30
Rot. Bonds5

About methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate

methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate (PubChem CID 10936544) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate
PubChem CID10936544
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Namemethyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1C=CC=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H18O5S/c1-12(18)16(17(19)22-2)13-7-6-10-15(11-13)23(20,21)14-8-4-3-5-9-14/h3-10,13,16H,11H2,1-2H3
InChIKeyBPJSVNOYOQVIFX-UHFFFAOYSA-N
XLogP2.30
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
Diethyl 2-(4,4-difluoro-4-(phenylsulfonyl)butyl)malonate
CID 163297756
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Ethyl 3-[bis(benzenesulfonyl)-fluoromethyl]pentanoate
CID 140119072
[Benzenesulfonyl-fluoro-(3-oxocyclohexyl)methyl] acetate
CID 151435193
[(S)-benzenesulfonyl-fluoro-[(1S)-3-oxocyclohexyl]methyl] acetate
CID 174522215
Methyl 4-(benzenesulfonyl)-3-oxobutanoate
CID 13332019
Ethyl 1-(benzenesulfonyl)-2-ethenylcyclopropane-1-carboxylate
CID 10039308
dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10086851
methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate
CID 11219383

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
The IUPAC name of methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate (CID 10936544) is methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate is COC(=O)C(C(C)=O)C1C=CC=C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
The InChIKey is BPJSVNOYOQVIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-12(18)16(17(19)22-2)13-7-6-10-15(11-13)23(20,21)14-8-4-3-5-9-14/h3-10,13,16H,11H2,1-2H3.
What are the key properties of methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate has a molecular weight of 334.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate is sourced from PubChem (CID 10936544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).