4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid

C12H12ClFO4S — CID 139689250

IUPAC4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid
SMILESCCCOC(=O)CSc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C12H12ClFO4S/c1-2-3-18-11(15)6-19-10-4-7(12(16)17)9(14)5-8(10)13/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyMDHKJUWHZLDEPI-UHFFFAOYSA-N
MW306.74 g/mol
LogP3.22
Rot. Bonds6

About 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid

4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid (PubChem CID 139689250) has the molecular formula C12H12ClFO4S and a molecular weight of 306.74 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid
PubChem CID139689250
Molecular FormulaC12H12ClFO4S
Molecular Weight306.74 g/mol
Exact Mass306.01
IUPAC Name4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid
SMILESCCCOC(=O)CSc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C12H12ClFO4S/c1-2-3-18-11(15)6-19-10-4-7(12(16)17)9(14)5-8(10)13/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyMDHKJUWHZLDEPI-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)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 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid (CID 139689250) is 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid is CCCOC(=O)CSc1cc(C(=O)O)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid?
The InChIKey is MDHKJUWHZLDEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO4S/c1-2-3-18-11(15)6-19-10-4-7(12(16)17)9(14)5-8(10)13/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid?
4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid has a molecular weight of 306.74 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-(2-oxo-2-propoxyethyl)sulfanylbenzoic acid is sourced from PubChem (CID 139689250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).