4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid

C13H14ClFO4S — CID 139689235

IUPAC4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid
SMILESCCCOC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C13H14ClFO4S/c1-3-4-19-13(18)7(2)20-11-5-8(12(16)17)10(15)6-9(11)14/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyIGCGCIWWHPSDSY-UHFFFAOYSA-N
MW320.77 g/mol
LogP3.61
Rot. Bonds6

About 4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid

4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid (PubChem CID 139689235) has the molecular formula C13H14ClFO4S and a molecular weight of 320.77 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid
PubChem CID139689235
Molecular FormulaC13H14ClFO4S
Molecular Weight320.77 g/mol
Exact Mass320.03
IUPAC Name4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid
SMILESCCCOC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C13H14ClFO4S/c1-3-4-19-13(18)7(2)20-11-5-8(12(16)17)10(15)6-9(11)14/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyIGCGCIWWHPSDSY-UHFFFAOYSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid (CID 139689235) is 4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid is CCCOC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid?
The InChIKey is IGCGCIWWHPSDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO4S/c1-3-4-19-13(18)7(2)20-11-5-8(12(16)17)10(15)6-9(11)14/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid?
4-chloro-2-fluoro-5-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid has a molecular weight of 320.77 g/mol, XLogP of 3.61, 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-(1-oxo-1-propoxypropan-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 139689235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).