2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid

C15H21ClO5S — CID 18533148

IUPAC2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid
SMILESCC(C)C(CS(=O)(=O)CCCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H21ClO5S/c1-11(2)14(15(17)18)10-22(19,20)9-3-8-21-13-6-4-12(16)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyGAZFJBZLJUWBHG-UHFFFAOYSA-N
MW348.85 g/mol
LogP2.88
Rot. Bonds9

About 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid

2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid (PubChem CID 18533148) has the molecular formula C15H21ClO5S and a molecular weight of 348.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid
PubChem CID18533148
Molecular FormulaC15H21ClO5S
Molecular Weight348.85 g/mol
Exact Mass348.08
IUPAC Name2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid
SMILESCC(C)C(CS(=O)(=O)CCCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H21ClO5S/c1-11(2)14(15(17)18)10-22(19,20)9-3-8-21-13-6-4-12(16)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyGAZFJBZLJUWBHG-UHFFFAOYSA-N
XLogP2.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic 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-(4-chlorophenoxy)ethyl-methylsulfamoyl]methyl]-3-methylbutanoic acid
CID 21259088
4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 18416233
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile
CID 82180993
3-methyl-2-[3-(4-phenylcyclohexyl)oxypropylsulfonylmethyl]butanoic acid
CID 18533046
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
4-bromo-1-(4-chlorophenoxy)pentan-3-one
CID 88764306
ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate
CID 70110338
1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one
CID 105103905
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471
3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid
CID 54514935
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid (CID 18533148) is 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid is CC(C)C(CS(=O)(=O)CCCOc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid?
The InChIKey is GAZFJBZLJUWBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO5S/c1-11(2)14(15(17)18)10-22(19,20)9-3-8-21-13-6-4-12(16)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid?
2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid has a molecular weight of 348.85 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid is sourced from PubChem (CID 18533148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).