3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid

C13H18O4S — CID 93189570

IUPAC3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-10(2)9-11-3-5-12(6-4-11)18(16,17)8-7-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
InChIKeySXXWTCCGJLPASE-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.13
Rot. Bonds6

About 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid

3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid (PubChem CID 93189570) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
PubChem CID93189570
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H18O4S/c1-10(2)9-11-3-5-12(6-4-11)18(16,17)8-7-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
InChIKeySXXWTCCGJLPASE-UHFFFAOYSA-N
XLogP2.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic 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

3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
1-(3-chloropropylsulfonyl)-4-(2-methylpropyl)benzene
CID 93189797
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate
CID 139756370
3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
CID 43140844
3-(4-benzoylphenyl)sulfonylpropanoic acid
CID 18533027
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
CID 115942990
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid
CID 103034372
3-(4-ethylphenyl)sulfonylpropanoate
CID 7425007

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid (CID 93189570) is 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid is CC(C)Cc1ccc(S(=O)(=O)CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid?
The InChIKey is SXXWTCCGJLPASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(2)9-11-3-5-12(6-4-11)18(16,17)8-7-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid?
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 93189570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).