4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid

C12H12O6S — CID 22629070

IUPAC4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid
SMILESCOC(=O)/C=C/CS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12O6S/c1-18-11(13)3-2-8-19(16,17)10-6-4-9(5-7-10)12(14)15/h2-7H,8H2,1H3,(H,14,15)/b3-2+
InChIKeyYCCSYHPRCOYPRH-NSCUHMNNSA-N
MW284.29 g/mol
LogP0.89
Rot. Bonds5

About 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid

4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid (PubChem CID 22629070) has the molecular formula C12H12O6S and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid
PubChem CID22629070
Molecular FormulaC12H12O6S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid
SMILESCOC(=O)/C=C/CS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12O6S/c1-18-11(13)3-2-8-19(16,17)10-6-4-9(5-7-10)12(14)15/h2-7H,8H2,1H3,(H,14,15)/b3-2+
InChIKeyYCCSYHPRCOYPRH-NSCUHMNNSA-N
XLogP0.89
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
4-(4,4-dimethylpent-2-enylsulfonyl)benzoic acid
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(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
4-prop-2-ynylsulfonylbenzoic acid
CID 43140558
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate
CID 71948451
methyl (Z)-4-(4-ethylsulfonylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550643
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid?
The IUPAC name of 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid (CID 22629070) is 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid?
The canonical SMILES for 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid is COC(=O)/C=C/CS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid?
The InChIKey is YCCSYHPRCOYPRH-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12O6S/c1-18-11(13)3-2-8-19(16,17)10-6-4-9(5-7-10)12(14)15/h2-7H,8H2,1H3,(H,14,15)/b3-2+.
What are the key properties of 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid?
4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid has a molecular weight of 284.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-methoxy-4-oxobut-2-enyl]sulfonylbenzoic acid is sourced from PubChem (CID 22629070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).