5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid

C12H15ClO5S — CID 106721771

IUPAC5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
SMILESCC(C)S(=O)(=O)CCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H15ClO5S/c1-8(2)19(16,17)6-5-18-11-4-3-9(13)7-10(11)12(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyOOHKSGGAGTVVOF-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.24
Rot. Bonds6

About 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid

5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid (PubChem CID 106721771) has the molecular formula C12H15ClO5S and a molecular weight of 306.77 g/mol. Its IUPAC name is 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
PubChem CID106721771
Molecular FormulaC12H15ClO5S
Molecular Weight306.77 g/mol
Exact Mass306.03
IUPAC Name5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
SMILESCC(C)S(=O)(=O)CCOc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H15ClO5S/c1-8(2)19(16,17)6-5-18-11-4-3-9(13)7-10(11)12(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyOOHKSGGAGTVVOF-UHFFFAOYSA-N
XLogP2.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721778
5-chloro-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721632
4-chloro-1-methyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732640
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
CID 175661863
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
CID 114200018
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 43216932

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid?
The IUPAC name of 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid (CID 106721771) is 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid is CC(C)S(=O)(=O)CCOc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid?
The InChIKey is OOHKSGGAGTVVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5S/c1-8(2)19(16,17)6-5-18-11-4-3-9(13)7-10(11)12(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid?
5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid has a molecular weight of 306.77 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 106721771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).