(2,3-dioxothian-4-yl) methanesulfonate

C6H8O5S2 — CID 135331990

IUPAC(2,3-dioxothian-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCSC(=O)C1=O
InChIInChI=1S/C6H8O5S2/c1-13(9,10)11-4-2-3-12-6(8)5(4)7/h4H,2-3H2,1H3
InChIKeyVXLQBTJISOETIS-UHFFFAOYSA-N
MW224.26 g/mol
LogP-0.44
Rot. Bonds2

About (2,3-dioxothian-4-yl) methanesulfonate

(2,3-dioxothian-4-yl) methanesulfonate (PubChem CID 135331990) has the molecular formula C6H8O5S2 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2,3-dioxothian-4-yl) methanesulfonate.

Molecular Properties

Compound Name(2,3-dioxothian-4-yl) methanesulfonate
PubChem CID135331990
Molecular FormulaC6H8O5S2
Molecular Weight224.26 g/mol
Exact Mass223.98
IUPAC Name(2,3-dioxothian-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CCSC(=O)C1=O
InChIInChI=1S/C6H8O5S2/c1-13(9,10)11-4-2-3-12-6(8)5(4)7/h4H,2-3H2,1H3
InChIKeyVXLQBTJISOETIS-UHFFFAOYSA-N
XLogP-0.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dioxothian-4-yl) methanesulfonate?
The IUPAC name of (2,3-dioxothian-4-yl) methanesulfonate (CID 135331990) is (2,3-dioxothian-4-yl) methanesulfonate.
What is the SMILES notation for (2,3-dioxothian-4-yl) methanesulfonate?
The canonical SMILES for (2,3-dioxothian-4-yl) methanesulfonate is CS(=O)(=O)OC1CCSC(=O)C1=O.
What is the InChIKey of (2,3-dioxothian-4-yl) methanesulfonate?
The InChIKey is VXLQBTJISOETIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5S2/c1-13(9,10)11-4-2-3-12-6(8)5(4)7/h4H,2-3H2,1H3.
What are the key properties of (2,3-dioxothian-4-yl) methanesulfonate?
(2,3-dioxothian-4-yl) methanesulfonate has a molecular weight of 224.26 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dioxothian-4-yl) methanesulfonate is sourced from PubChem (CID 135331990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).