2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid

C9H18O6S2 — CID 106725039

IUPAC2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid
SMILESCCCS(=O)(=O)CCS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O6S2/c1-4-5-16(12,13)6-7-17(14,15)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyJOIMQSCJRPDXHI-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.09
Rot. Bonds7

About 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid

2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid (PubChem CID 106725039) has the molecular formula C9H18O6S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid
PubChem CID106725039
Molecular FormulaC9H18O6S2
Molecular Weight286.37 g/mol
Exact Mass286.05
IUPAC Name2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid
SMILESCCCS(=O)(=O)CCS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O6S2/c1-4-5-16(12,13)6-7-17(14,15)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyJOIMQSCJRPDXHI-UHFFFAOYSA-N
XLogP0.09
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid
CID 82180555
2-(2-aminoethylsulfonyl)-2-methylpropanoic acid
CID 82180040
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
CID 59253211
1-propylsulfonylpropane
CID 11709
2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid
CID 106728557
5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid
CID 82182721
2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid
CID 106736029
2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid
CID 81229414
2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid
CID 81229830
2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid
CID 106737054
(2R)-2-amino-3-(2-propylsulfonylethylsulfanyl)propanoic acid
CID 106725277
2-methyl-2-prop-2-enylsulfonylpropanoic acid
CID 82180724

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid (CID 106725039) is 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid is CCCS(=O)(=O)CCS(=O)(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid?
The InChIKey is JOIMQSCJRPDXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6S2/c1-4-5-16(12,13)6-7-17(14,15)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid?
2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid is sourced from PubChem (CID 106725039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).