2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid

C15H20O7S — CID 135197357

IUPAC2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid
SMILESCC(C)(C)OC(Cc1ccc(S(C)(=O)=O)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H20O7S/c1-14(2,3)22-15(12(16)17,13(18)19)9-10-5-7-11(8-6-10)23(4,20)21/h5-8H,9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyOGGOUCLJXQSTJB-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.36
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid

2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid (PubChem CID 135197357) has the molecular formula C15H20O7S and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid
PubChem CID135197357
Molecular FormulaC15H20O7S
Molecular Weight344.38 g/mol
Exact Mass344.09
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid
SMILESCC(C)(C)OC(Cc1ccc(S(C)(=O)=O)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H20O7S/c1-14(2,3)22-15(12(16)17,13(18)19)9-10-5-7-11(8-6-10)23(4,20)21/h5-8H,9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyOGGOUCLJXQSTJB-UHFFFAOYSA-N
XLogP1.36
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic 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-methyl-1-(4-methylsulfonylphenyl)propan-2-ol
CID 19066239
2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
CID 146282689
2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid
CID 134344561
2-[[4-[1-(2-methoxyethyl)-2H-pyridin-3-yl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
CID 167318522
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
[(2R)-4,4,4-trifluoro-2-methyl-1-(4-methylsulfonylphenyl)butan-2-yl] 2-chloroacetate
CID 57040335
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
methylsulfonyl 2-(4-methylsulfonylphenyl)acetate
CID 91440491
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432
1-ethyl-4-methylsulfonylbenzene
CID 143759723
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid (CID 135197357) is 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid is CC(C)(C)OC(Cc1ccc(S(C)(=O)=O)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid?
The InChIKey is OGGOUCLJXQSTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7S/c1-14(2,3)22-15(12(16)17,13(18)19)9-10-5-7-11(8-6-10)23(4,20)21/h5-8H,9H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid?
2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid has a molecular weight of 344.38 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-2-[(4-methylsulfonylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 135197357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).