1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one

C13H14O6S — CID 173037255

IUPAC1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(C=CC(=O)C=S(=O)=O)cc(OC)c1OC
InChIInChI=1S/C13H14O6S/c1-17-11-6-9(4-5-10(14)8-20(15)16)7-12(18-2)13(11)19-3/h4-8H,1-3H3
InChIKeyNDHBSNORKBHVLQ-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.98
Rot. Bonds6

About 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one

1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one (PubChem CID 173037255) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
PubChem CID173037255
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Name1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(C=CC(=O)C=S(=O)=O)cc(OC)c1OC
InChIInChI=1S/C13H14O6S/c1-17-11-6-9(4-5-10(14)8-20(15)16)7-12(18-2)13(11)19-3/h4-8H,1-3H3
InChIKeyNDHBSNORKBHVLQ-UHFFFAOYSA-N
XLogP0.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
CID 88867522
(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one
CID 155537820
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
1,2,3-trimethoxy-5-[2-[[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfinylmethylsulfinyl]ethenyl]benzene
CID 173037244
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907

Frequently Asked Questions

What is the IUPAC name of 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The IUPAC name of 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one (CID 173037255) is 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The canonical SMILES for 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one is COc1cc(C=CC(=O)C=S(=O)=O)cc(OC)c1OC.
What is the InChIKey of 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The InChIKey is NDHBSNORKBHVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6S/c1-17-11-6-9(4-5-10(14)8-20(15)16)7-12(18-2)13(11)19-3/h4-8H,1-3H3.
What are the key properties of 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one has a molecular weight of 298.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 173037255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).