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

C18H16F2O5S — CID 70866354

IUPAC[4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2O5S/c1-2-25-18(22)16(13-7-8-14(19)15(20)9-13)17(21)12-5-3-11(4-6-12)10-26(23)24/h3-9,16H,2,10H2,1H3,(H,23,24)
InChIKeyLRGOORHPGPYHCE-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.22
Rot. Bonds7

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

[4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid (PubChem CID 70866354) has the molecular formula C18H16F2O5S and a molecular weight of 382.38 g/mol. Its IUPAC name is [4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid
PubChem CID70866354
Molecular FormulaC18H16F2O5S
Molecular Weight382.38 g/mol
Exact Mass382.07
IUPAC Name[4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2O5S/c1-2-25-18(22)16(13-7-8-14(19)15(20)9-13)17(21)12-5-3-11(4-6-12)10-26(23)24/h3-9,16H,2,10H2,1H3,(H,23,24)
InChIKeyLRGOORHPGPYHCE-UHFFFAOYSA-N
XLogP3.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-fluoro-2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoate
CID 15256662
2-(Biphenyl-4-carbonyl)-3-oxo-butyric acid ethyl ester
CID 2756667
ethyl (2R,3R)-2-(2-fluorobenzoyl)-3-phenylpent-4-enoate
CID 134955990
Ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate
CID 135053319
ethyl (2R,3R)-2-(3-fluorobenzoyl)-3-phenylpent-4-enoate
CID 138974397
ethyl (2R,3R)-2-(4-fluorobenzoyl)-3-phenylpent-4-enoate
CID 138974713
Ethyl 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 11268518
tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-2-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 15485755
tert-butyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-(4-fluorophenyl)-3-oxopropanoate
CID 18348057
Ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate
CID 19785564
Ethyl 3-[4-(2-fluorophenyl)phenyl]-3-oxopropanoate
CID 21491870
Ethyl 3-(4-fluorophenyl)-2-(4-isopropylbenzyl)-3-oxopropionate
CID 22261387

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid (CID 70866354) is [4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid is CCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid?
The InChIKey is LRGOORHPGPYHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O5S/c1-2-25-18(22)16(13-7-8-14(19)15(20)9-13)17(21)12-5-3-11(4-6-12)10-26(23)24/h3-9,16H,2,10H2,1H3,(H,23,24).
What are the key properties of [4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid?
[4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid has a molecular weight of 382.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-difluorophenyl)-3-ethoxy-3-oxopropanoyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 70866354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).