3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid

C15H22O4S — CID 64914537

IUPAC3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Cc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C15H22O4S/c1-11(14(16)17)9-20(18,19)10-12-5-7-13(8-6-12)15(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,16,17)
InChIKeyQAQJPHVLSLOEIY-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.62
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid

3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid (PubChem CID 64914537) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
PubChem CID64914537
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Cc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C15H22O4S/c1-11(14(16)17)9-20(18,19)10-12-5-7-13(8-6-12)15(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,16,17)
InChIKeyQAQJPHVLSLOEIY-UHFFFAOYSA-N
XLogP2.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic 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-tert-butylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81198026
1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene
CID 78876856
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
CID 10336874
3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228484
(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
2-methyl-3-(phenylmethoxymethylsulfonyl)propanoic acid
CID 102939645
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid (CID 64914537) is 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid is CC(CS(=O)(=O)Cc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid?
The InChIKey is QAQJPHVLSLOEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-11(14(16)17)9-20(18,19)10-12-5-7-13(8-6-12)15(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,16,17).
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid?
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid has a molecular weight of 298.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 64914537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).