5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid

C6H5NO7S2 — CID 117218741

IUPAC5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)C(=O)C1=C(C(=O)O)C=NS1(=O)=O
InChIInChI=1S/C6H5NO7S2/c1-15(11,12)6(10)4-3(5(8)9)2-7-16(4,13)14/h2H,1H3,(H,8,9)
InChIKeyKJFOXASHKKYLNZ-UHFFFAOYSA-N
MW267.24 g/mol
LogP-1.69
Rot. Bonds2

About 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid

5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid (PubChem CID 117218741) has the molecular formula C6H5NO7S2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid
PubChem CID117218741
Molecular FormulaC6H5NO7S2
Molecular Weight267.24 g/mol
Exact Mass266.95
IUPAC Name5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)C(=O)C1=C(C(=O)O)C=NS1(=O)=O
InChIInChI=1S/C6H5NO7S2/c1-15(11,12)6(10)4-3(5(8)9)2-7-16(4,13)14/h2H,1H3,(H,8,9)
InChIKeyKJFOXASHKKYLNZ-UHFFFAOYSA-N
XLogP-1.69
TPSA135.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid (CID 117218741) is 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid is CS(=O)(=O)C(=O)C1=C(C(=O)O)C=NS1(=O)=O.
What is the InChIKey of 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The InChIKey is KJFOXASHKKYLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO7S2/c1-15(11,12)6(10)4-3(5(8)9)2-7-16(4,13)14/h2H,1H3,(H,8,9).
What are the key properties of 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of -1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 117218741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).