[4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid

C19H20O6S — CID 70866337

IUPAC[4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C19H20O6S/c1-3-25-19(21)17(14-8-10-16(24-2)11-9-14)18(20)15-6-4-13(5-7-15)12-26(22)23/h4-11,17H,3,12H2,1-2H3,(H,22,23)
InChIKeyITXCTMNJELYGRV-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.95
Rot. Bonds8

About [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid

[4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid (PubChem CID 70866337) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
PubChem CID70866337
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Name[4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C19H20O6S/c1-3-25-19(21)17(14-8-10-16(24-2)11-9-14)18(20)15-6-4-13(5-7-15)12-26(22)23/h4-11,17H,3,12H2,1-2H3,(H,22,23)
InChIKeyITXCTMNJELYGRV-UHFFFAOYSA-N
XLogP2.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate
CID 59431181
[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid
CID 70866426
1,2-bis(4-methoxyphenyl)hexane-1,3-dione
CID 11174782
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate
CID 118440277
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
CID 57161588
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909

Frequently Asked Questions

What is the IUPAC name of [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid (CID 70866337) is [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid is CCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccc(OC)cc1.
What is the InChIKey of [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid?
The InChIKey is ITXCTMNJELYGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S/c1-3-25-19(21)17(14-8-10-16(24-2)11-9-14)18(20)15-6-4-13(5-7-15)12-26(22)23/h4-11,17H,3,12H2,1-2H3,(H,22,23).
What are the key properties of [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid?
[4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid has a molecular weight of 376.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 70866337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).