(1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate

C10H10O5S2 — CID 2831158

IUPAC(1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate
SMILESO=S1(=O)C=CC(OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C10H10O5S2/c11-16(12)7-6-9(8-16)15-17(13,14)10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyRFHUNIXPGHBTTE-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.70
Rot. Bonds3

About (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate

(1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate (PubChem CID 2831158) has the molecular formula C10H10O5S2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate.

Molecular Properties

Compound Name(1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate
PubChem CID2831158
Molecular FormulaC10H10O5S2
Molecular Weight274.32 g/mol
Exact Mass274.00
IUPAC Name(1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate
SMILESO=S1(=O)C=CC(OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C10H10O5S2/c11-16(12)7-6-9(8-16)15-17(13,14)10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyRFHUNIXPGHBTTE-UHFFFAOYSA-N
XLogP0.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate?
The IUPAC name of (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate (CID 2831158) is (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate.
What is the SMILES notation for (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate?
The canonical SMILES for (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate is O=S1(=O)C=CC(OS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate?
The InChIKey is RFHUNIXPGHBTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S2/c11-16(12)7-6-9(8-16)15-17(13,14)10-4-2-1-3-5-10/h1-7,9H,8H2.
What are the key properties of (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate?
(1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate has a molecular weight of 274.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2,3-dihydrothiophen-3-yl) benzenesulfonate is sourced from PubChem (CID 2831158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).