(4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate

C10H12O6S2 — CID 3125838

IUPAC(4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate
SMILESO=S1(=O)CC(O)C(OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C10H12O6S2/c11-9-6-17(12,13)7-10(9)16-18(14,15)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKeyXTTGVQCQBGRQSH-UHFFFAOYSA-N
MW292.33 g/mol
LogP-0.45
Rot. Bonds3

About (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate

(4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate (PubChem CID 3125838) has the molecular formula C10H12O6S2 and a molecular weight of 292.33 g/mol. Its IUPAC name is (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate.

Molecular Properties

Compound Name(4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate
PubChem CID3125838
Molecular FormulaC10H12O6S2
Molecular Weight292.33 g/mol
Exact Mass292.01
IUPAC Name(4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate
SMILESO=S1(=O)CC(O)C(OS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C10H12O6S2/c11-9-6-17(12,13)7-10(9)16-18(14,15)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
InChIKeyXTTGVQCQBGRQSH-UHFFFAOYSA-N
XLogP-0.45
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate?
The IUPAC name of (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate (CID 3125838) is (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate.
What is the SMILES notation for (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate?
The canonical SMILES for (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate is O=S1(=O)CC(O)C(OS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate?
The InChIKey is XTTGVQCQBGRQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S2/c11-9-6-17(12,13)7-10(9)16-18(14,15)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2.
What are the key properties of (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate?
(4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate has a molecular weight of 292.33 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1,1-dioxothiolan-3-yl) benzenesulfonate is sourced from PubChem (CID 3125838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).