2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid

C12H11ClF4O5S — CID 23505219

IUPAC2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1OCC(F)(F)C(F)F
InChIInChI=1S/C12H11ClF4O5S/c1-2-23(20,21)7-4-3-6(10(18)19)8(13)9(7)22-5-12(16,17)11(14)15/h3-4,11H,2,5H2,1H3,(H,18,19)
InChIKeyIHMJGLGKMWGVFU-UHFFFAOYSA-N
MW378.73 g/mol
LogP3.11
Rot. Bonds7

About 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid

2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid (PubChem CID 23505219) has the molecular formula C12H11ClF4O5S and a molecular weight of 378.73 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid
PubChem CID23505219
Molecular FormulaC12H11ClF4O5S
Molecular Weight378.73 g/mol
Exact Mass378.00
IUPAC Name2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1OCC(F)(F)C(F)F
InChIInChI=1S/C12H11ClF4O5S/c1-2-23(20,21)7-4-3-6(10(18)19)8(13)9(7)22-5-12(16,17)11(14)15/h3-4,11H,2,5H2,1H3,(H,18,19)
InChIKeyIHMJGLGKMWGVFU-UHFFFAOYSA-N
XLogP3.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid
CID 15906663
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
CID 86213592
3-methoxy-2-methyl-4-(2,2,3,3-tetrafluoropropoxy)benzoic acid
CID 140720857
methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
CID 22340631
tert-butyl 2-(2-chloro-3-ethoxy-4-ethylsulfonylbenzoyl)-3-oxobutanoate
CID 54126296
1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid
CID 106765779
2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid
CID 14851228
2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
CID 18974775
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethylsulfinyl)benzoic acid
CID 170946093
2-chloro-3-methoxyterephthalic acid
CID 126601706
2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide
CID 58403519
5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 87744634

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid?
The IUPAC name of 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid (CID 23505219) is 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid.
What is the SMILES notation for 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid?
The canonical SMILES for 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid is CCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1OCC(F)(F)C(F)F.
What is the InChIKey of 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid?
The InChIKey is IHMJGLGKMWGVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF4O5S/c1-2-23(20,21)7-4-3-6(10(18)19)8(13)9(7)22-5-12(16,17)11(14)15/h3-4,11H,2,5H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid?
2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid has a molecular weight of 378.73 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid is sourced from PubChem (CID 23505219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).