2,2-bis(methylsulfonyl)propanedioic acid

C5H8O8S2 — CID 87228064

IUPAC2,2-bis(methylsulfonyl)propanedioic acid
SMILESCS(=O)(=O)C(C(=O)O)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H8O8S2/c1-14(10,11)5(3(6)7,4(8)9)15(2,12)13/h1-2H3,(H,6,7)(H,8,9)
InChIKeyXWRRNMIQAABCBY-UHFFFAOYSA-N
MW260.25 g/mol
LogP-2.06
Rot. Bonds4

About 2,2-bis(methylsulfonyl)propanedioic acid

2,2-bis(methylsulfonyl)propanedioic acid (PubChem CID 87228064) has the molecular formula C5H8O8S2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2,2-bis(methylsulfonyl)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(methylsulfonyl)propanedioic acid
PubChem CID87228064
Molecular FormulaC5H8O8S2
Molecular Weight260.25 g/mol
Exact Mass259.97
IUPAC Name2,2-bis(methylsulfonyl)propanedioic acid
SMILESCS(=O)(=O)C(C(=O)O)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H8O8S2/c1-14(10,11)5(3(6)7,4(8)9)15(2,12)13/h1-2H3,(H,6,7)(H,8,9)
InChIKeyXWRRNMIQAABCBY-UHFFFAOYSA-N
XLogP-2.06
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trifluoro(methylsulfonyl)methane
CID 11215049
2-methyl-2-(methylsulfonimidoyl)propanoic acid;hydrochloride
CID 154577330
2,2-dimethylpropanoic acid
CID 87781698
2-cyclopentylsulfonyl-2-sulfanylpropanoic acid
CID 151879846
2-fluoro-2-fluorosulfonylpropanoic acid
CID 139448801
acetic acid;2-methyl-2-sulfanylpropanoic acid
CID 175079730
2-amino-2-sulfanylpropanoic acid
CID 22715625
(3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid
CID 174455132
2-(2-carboxypropan-2-yloxysulfonyloxy)-2-methylpropanoic acid
CID 154088250
2-methylsulfonyl-2-phenylbutanoic acid
CID 177255182
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
acetic acid;sulfuric acid
CID 157312003

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methylsulfonyl)propanedioic acid?
The IUPAC name of 2,2-bis(methylsulfonyl)propanedioic acid (CID 87228064) is 2,2-bis(methylsulfonyl)propanedioic acid.
What is the SMILES notation for 2,2-bis(methylsulfonyl)propanedioic acid?
The canonical SMILES for 2,2-bis(methylsulfonyl)propanedioic acid is CS(=O)(=O)C(C(=O)O)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2,2-bis(methylsulfonyl)propanedioic acid?
The InChIKey is XWRRNMIQAABCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O8S2/c1-14(10,11)5(3(6)7,4(8)9)15(2,12)13/h1-2H3,(H,6,7)(H,8,9).
What are the key properties of 2,2-bis(methylsulfonyl)propanedioic acid?
2,2-bis(methylsulfonyl)propanedioic acid has a molecular weight of 260.25 g/mol, XLogP of -2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylsulfonyl)propanedioic acid is sourced from PubChem (CID 87228064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).