2-methylsulfonylcyclopropane-1,1-dicarboxylic acid

C6H8O6S — CID 131605555

IUPAC2-methylsulfonylcyclopropane-1,1-dicarboxylic acid
SMILESCS(=O)(=O)C1CC1(C(=O)O)C(=O)O
InChIInChI=1S/C6H8O6S/c1-13(11,12)3-2-6(3,4(7)8)5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyPGBGBZSNXSBKQU-UHFFFAOYSA-N
MW208.19 g/mol
LogP-1.04
Rot. Bonds3

About 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid

2-methylsulfonylcyclopropane-1,1-dicarboxylic acid (PubChem CID 131605555) has the molecular formula C6H8O6S and a molecular weight of 208.19 g/mol. Its IUPAC name is 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-methylsulfonylcyclopropane-1,1-dicarboxylic acid
PubChem CID131605555
Molecular FormulaC6H8O6S
Molecular Weight208.19 g/mol
Exact Mass208.00
IUPAC Name2-methylsulfonylcyclopropane-1,1-dicarboxylic acid
SMILESCS(=O)(=O)C1CC1(C(=O)O)C(=O)O
InChIInChI=1S/C6H8O6S/c1-13(11,12)3-2-6(3,4(7)8)5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKeyPGBGBZSNXSBKQU-UHFFFAOYSA-N
XLogP-1.04
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methanesulfonylcyclopropane-1-carboxylic acid
CID 62474537
1-(Ethylsulfonyl)cyclopropanecarboxylic acid
CID 68735883
4-Methanesulfonyl-2,2-dimethylbutanoic acid
CID 62740238
Dimethyl 2-(methanesulfonyl)cyclopropane-1,1-dicarboxylate
CID 129752165
1-(Propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid
CID 84674263
2-Methyl-2-(methylsulfonylmethyl)propanedioic acid
CID 117941495
(2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate
CID 2048195
(2S)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid
CID 2048196
(2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoate
CID 2048197
(2R)-3-hydroxy-3-methyl-2-methylsulfonylbutanoic acid
CID 2048198
3-Hydroxy-3-methyl-2-methylsulfonylbutanoic acid
CID 3935756
1-(2-Methanesulfonylethyl)cyclopropane-1-carboxylic acid
CID 66025066

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid?
The IUPAC name of 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid (CID 131605555) is 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid.
What is the SMILES notation for 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid?
The canonical SMILES for 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid is CS(=O)(=O)C1CC1(C(=O)O)C(=O)O.
What is the InChIKey of 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid?
The InChIKey is PGBGBZSNXSBKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6S/c1-13(11,12)3-2-6(3,4(7)8)5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid?
2-methylsulfonylcyclopropane-1,1-dicarboxylic acid has a molecular weight of 208.19 g/mol, XLogP of -1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylcyclopropane-1,1-dicarboxylic acid is sourced from PubChem (CID 131605555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).