2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid

C7H12O6S — CID 82180555

IUPAC2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H12O6S/c1-7(2,6(10)11)14(12,13)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyMFHUCIULNGINDV-UHFFFAOYSA-N
MW224.23 g/mol
LogP-0.26
Rot. Bonds5

About 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid

2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid (PubChem CID 82180555) has the molecular formula C7H12O6S and a molecular weight of 224.23 g/mol. Its IUPAC name is 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid
PubChem CID82180555
Molecular FormulaC7H12O6S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Name2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H12O6S/c1-7(2,6(10)11)14(12,13)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyMFHUCIULNGINDV-UHFFFAOYSA-N
XLogP-0.26
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-carboxypropan-2-ylsulfonyl)pentanoic acid
CID 82182721
2-(2-aminoethylsulfonyl)-2-methylpropanoic acid
CID 82180040
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
CID 59253211
2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid
CID 106725039
2-methyl-2-[2-(trifluoromethoxy)ethylsulfonyl]propanoic acid
CID 81229414
2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid
CID 81229811
2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid
CID 81229830
2-methyl-2-prop-2-enylsulfonylpropanoic acid
CID 82180724
3-(2,2-difluoropropylsulfonyl)propanoic acid
CID 84681633
3-tert-butylsulfonylpropanethioic S-acid
CID 88748629
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid?
The IUPAC name of 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid (CID 82180555) is 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid?
The InChIKey is MFHUCIULNGINDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S/c1-7(2,6(10)11)14(12,13)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid?
2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid has a molecular weight of 224.23 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylsulfonyl)-2-methylpropanoic acid is sourced from PubChem (CID 82180555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).