2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid

C15H18F2O4S — CID 139689199

IUPAC2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
SMILESCCCOC(=O)C(Sc1cc(C(=O)O)c(F)cc1F)C(C)C
InChIInChI=1S/C15H18F2O4S/c1-4-5-21-15(20)13(8(2)3)22-12-6-9(14(18)19)10(16)7-11(12)17/h6-8,13H,4-5H2,1-3H3,(H,18,19)
InChIKeyNSFIMAUCZOMOPE-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.73
Rot. Bonds7

About 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid

2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid (PubChem CID 139689199) has the molecular formula C15H18F2O4S and a molecular weight of 332.37 g/mol. Its IUPAC name is 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
PubChem CID139689199
Molecular FormulaC15H18F2O4S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
SMILESCCCOC(=O)C(Sc1cc(C(=O)O)c(F)cc1F)C(C)C
InChIInChI=1S/C15H18F2O4S/c1-4-5-21-15(20)13(8(2)3)22-12-6-9(14(18)19)10(16)7-11(12)17/h6-8,13H,4-5H2,1-3H3,(H,18,19)
InChIKeyNSFIMAUCZOMOPE-UHFFFAOYSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid (CID 139689199) is 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid is CCCOC(=O)C(Sc1cc(C(=O)O)c(F)cc1F)C(C)C.
What is the InChIKey of 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid?
The InChIKey is NSFIMAUCZOMOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O4S/c1-4-5-21-15(20)13(8(2)3)22-12-6-9(14(18)19)10(16)7-11(12)17/h6-8,13H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid?
2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid has a molecular weight of 332.37 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 139689199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).