4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid

C14H19ClO4S — CID 106727855

IUPAC4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid
SMILESCC(C)(C)S(=O)(=O)CCC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H19ClO4S/c1-14(2,3)20(18,19)9-8-11(13(16)17)10-6-4-5-7-12(10)15/h4-7,11H,8-9H2,1-3H3,(H,16,17)
InChIKeyPSKZTRVAGFKPBP-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.11
Rot. Bonds5

About 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid

4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid (PubChem CID 106727855) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid
PubChem CID106727855
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Name4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid
SMILESCC(C)(C)S(=O)(=O)CCC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H19ClO4S/c1-14(2,3)20(18,19)9-8-11(13(16)17)10-6-4-5-7-12(10)15/h4-7,11H,8-9H2,1-3H3,(H,16,17)
InChIKeyPSKZTRVAGFKPBP-UHFFFAOYSA-N
XLogP3.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic 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

2-(2-chlorophenyl)-6,6-dimethylheptanoic acid
CID 114209661
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
2-(2-chlorophenyl)-3-phenoxypropanoic acid
CID 117244307
2-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propanoic acid
CID 79439415
(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid
CID 94687943
2-(2-chlorophenyl)-4-(3-methylphenoxy)butanoic acid
CID 82136581
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904
2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid
CID 106987495
2-(2-chlorophenyl)-3-(3,5-dimethylphenyl)propanoic acid
CID 79439562
2-(2-tert-butylsulfonylethyl)-2-(2-chlorophenyl)propane-1,3-diol
CID 106734814
2-(2-chlorophenyl)-3-(2,3-dichlorophenyl)propanoic acid
CID 107307183
2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid
CID 104571902

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid?
The IUPAC name of 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid (CID 106727855) is 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid.
What is the SMILES notation for 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid?
The canonical SMILES for 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid is CC(C)(C)S(=O)(=O)CCC(C(=O)O)c1ccccc1Cl.
What is the InChIKey of 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid?
The InChIKey is PSKZTRVAGFKPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-14(2,3)20(18,19)9-8-11(13(16)17)10-6-4-5-7-12(10)15/h4-7,11H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid?
4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid has a molecular weight of 318.82 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid is sourced from PubChem (CID 106727855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).