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

C13H14ClFO4S — CID 139689214

IUPAC4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid
SMILESCC(C)OC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C13H14ClFO4S/c1-6(2)19-13(18)7(3)20-11-4-8(12(16)17)10(15)5-9(11)14/h4-7H,1-3H3,(H,16,17)
InChIKeyUVBINJXDICJMLQ-UHFFFAOYSA-N
MW320.77 g/mol
LogP3.61
Rot. Bonds5

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

4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid (PubChem CID 139689214) 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-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid
PubChem CID139689214
Molecular FormulaC13H14ClFO4S
Molecular Weight320.77 g/mol
Exact Mass320.03
IUPAC Name4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid
SMILESCC(C)OC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C13H14ClFO4S/c1-6(2)19-13(18)7(3)20-11-4-8(12(16)17)10(15)5-9(11)14/h4-7H,1-3H3,(H,16,17)
InChIKeyUVBINJXDICJMLQ-UHFFFAOYSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

4-Chloro-3-methanesulfonylbenzoic acid
CID 182670
5-Benzylsulfonyl-4-chloro-2-fluorobenzoic acid
CID 11151613
4-Chloro-2-fluoro-5-methylsulfonylbenzoic acid
CID 18920069
Methyl 4-chloro-2-fluoro-3-(methylthio)benzoate
CID 53770449
4-Chloro-2-fluoro-3-(methylthio)benzoic acid
CID 54132041
Methyl 4-chloro-3-(chloromethylsulfanyl)-2-fluorobenzoate
CID 54508307
5-(Acetylsulfanyl)-4-chloro-2-fluorobenzoic acid
CID 71349797
2,4-Dichloro-6-fluoro-3-(methylsulfanyl)benzoic acid
CID 89628484
2,4-Dichloro-3-ethylsulfanyl-6-fluorobenzoic acid
CID 117696894
4-Chloro-2-fluoro-5-(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
CID 139689196
2,4-Difluoro-5-(1-oxo-1-propan-2-yloxypentan-2-yl)sulfanylbenzoic acid
CID 139689197
2,4-Difluoro-5-(3-methyl-1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
CID 139689199

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid (CID 139689214) is 4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid is CC(C)OC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid?
The InChIKey is UVBINJXDICJMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO4S/c1-6(2)19-13(18)7(3)20-11-4-8(12(16)17)10(15)5-9(11)14/h4-7H,1-3H3,(H,16,17).
What are the key properties of 4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid?
4-chloro-2-fluoro-5-(1-oxo-1-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid has a molecular weight of 320.77 g/mol, XLogP of 3.61, 5 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-propan-2-yloxypropan-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 139689214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).