3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid

C15H22O5S — CID 115942990

IUPAC3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
SMILESCC(C)(C)OCCS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-15(2,3)20-10-11-21(18,19)13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,6,9-11H2,1-3H3,(H,16,17)
InChIKeyCAZOWPZEZFOFSE-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.29
Rot. Bonds7

About 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid

3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid (PubChem CID 115942990) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
PubChem CID115942990
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid
SMILESCC(C)(C)OCCS(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-15(2,3)20-10-11-21(18,19)13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,6,9-11H2,1-3H3,(H,16,17)
InChIKeyCAZOWPZEZFOFSE-UHFFFAOYSA-N
XLogP2.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic 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-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]acetic acid
CID 115942726
3-[4-(3-methoxy-3-methylbutyl)sulfonylphenyl]propanoic acid
CID 103034372
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
3-[4-(2-hydroxyethylsulfonyl)phenyl]propanoic acid
CID 43140844
3-[4-(2-methylpropyl)phenyl]sulfonylpropanoic acid
CID 93189570
4-[5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-oxopentyl]benzenesulfonamide
CID 162202793
3-[4-[2-(ethylamino)-2-oxoethyl]sulfonylphenyl]propanoic acid
CID 43140834
3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]acetic acid
CID 112589540
3-[4-(2-imidazol-1-ylethylsulfonyl)phenyl]propanoic acid
CID 43323528
3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid
CID 103460294

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid (CID 115942990) is 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid is CC(C)(C)OCCS(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid?
The InChIKey is CAZOWPZEZFOFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-15(2,3)20-10-11-21(18,19)13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,6,9-11H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid?
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid has a molecular weight of 314.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]phenyl]propanoic acid is sourced from PubChem (CID 115942990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).