5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid

C22H22O5S — CID 157167330

IUPAC5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid
SMILESC=C(C)C(=O)Cc1ccc(-c2ccc(CC(=O)C(=C)C)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C22H22O5S/c1-14(2)20(23)11-16-5-8-18(9-6-16)19-10-7-17(12-21(24)15(3)4)13-22(19)28(25,26)27/h5-10,13H,1,3,11-12H2,2,4H3,(H,25,26,27)
InChIKeyRSOILTYMWQOSIH-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.98
Rot. Bonds8

About 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid

5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid (PubChem CID 157167330) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid
PubChem CID157167330
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid
SMILESC=C(C)C(=O)Cc1ccc(-c2ccc(CC(=O)C(=C)C)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C22H22O5S/c1-14(2)20(23)11-16-5-8-18(9-6-16)19-10-7-17(12-21(24)15(3)4)13-22(19)28(25,26)27/h5-10,13H,1,3,11-12H2,2,4H3,(H,25,26,27)
InChIKeyRSOILTYMWQOSIH-UHFFFAOYSA-N
XLogP3.98
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid?
The IUPAC name of 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid (CID 157167330) is 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid?
The canonical SMILES for 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid is C=C(C)C(=O)Cc1ccc(-c2ccc(CC(=O)C(=C)C)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid?
The InChIKey is RSOILTYMWQOSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5S/c1-14(2)20(23)11-16-5-8-18(9-6-16)19-10-7-17(12-21(24)15(3)4)13-22(19)28(25,26)27/h5-10,13H,1,3,11-12H2,2,4H3,(H,25,26,27).
What are the key properties of 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid?
5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid has a molecular weight of 398.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 157167330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).