2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid

C7H14O6S2 — CID 63666927

IUPAC2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid
SMILESCC(CS(=O)(=O)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O6S2/c1-6(7(8)9)5-15(12,13)4-3-14(2,10)11/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyZYMBCLQYCVXPDG-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.83
Rot. Bonds6

About 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid

2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid (PubChem CID 63666927) has the molecular formula C7H14O6S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid
PubChem CID63666927
Molecular FormulaC7H14O6S2
Molecular Weight258.32 g/mol
Exact Mass258.02
IUPAC Name2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid
SMILESCC(CS(=O)(=O)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O6S2/c1-6(7(8)9)5-15(12,13)4-3-14(2,10)11/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyZYMBCLQYCVXPDG-UHFFFAOYSA-N
XLogP-0.83
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(4-methylpentylsulfonyl)propanoic acid
CID 83157149
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 64914330
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid
CID 63245003
2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid
CID 114527980
3-[(4-tert-butylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64914537
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
(2S,3R)-3-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanoic acid
CID 104935336
copper;2-hydroxypropanoic acid;sulfuric acid
CID 10220619
3-ethylsulfonyl-2-(methylamino)propanoic acid
CID 83986201
(2S)-2-hydroxy-3-methylsulfonylpropanoic acid
CID 88603665
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid (CID 63666927) is 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid is CC(CS(=O)(=O)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid?
The InChIKey is ZYMBCLQYCVXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6S2/c1-6(7(8)9)5-15(12,13)4-3-14(2,10)11/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid?
2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylsulfonylethylsulfonyl)propanoic acid is sourced from PubChem (CID 63666927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).