(4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate

C13H6Cl2O5S2 — CID 5139067

IUPAC(4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate
SMILESO=c1oc2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2s1
InChIInChI=1S/C13H6Cl2O5S2/c14-8-6-9-12(21-13(16)19-9)10(15)11(8)20-22(17,18)7-4-2-1-3-5-7/h1-6H
InChIKeyWKSMVQHNHOOEGH-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.93
Rot. Bonds3

About (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate

(4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate (PubChem CID 5139067) has the molecular formula C13H6Cl2O5S2 and a molecular weight of 377.23 g/mol. Its IUPAC name is (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate.

Molecular Properties

Compound Name(4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate
PubChem CID5139067
Molecular FormulaC13H6Cl2O5S2
Molecular Weight377.23 g/mol
Exact Mass375.90
IUPAC Name(4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate
SMILESO=c1oc2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2s1
InChIInChI=1S/C13H6Cl2O5S2/c14-8-6-9-12(21-13(16)19-9)10(15)11(8)20-22(17,18)7-4-2-1-3-5-7/h1-6H
InChIKeyWKSMVQHNHOOEGH-UHFFFAOYSA-N
XLogP3.93
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate?
The IUPAC name of (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate (CID 5139067) is (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate.
What is the SMILES notation for (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate?
The canonical SMILES for (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate is O=c1oc2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2s1.
What is the InChIKey of (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate?
The InChIKey is WKSMVQHNHOOEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2O5S2/c14-8-6-9-12(21-13(16)19-9)10(15)11(8)20-22(17,18)7-4-2-1-3-5-7/h1-6H.
What are the key properties of (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate?
(4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate has a molecular weight of 377.23 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-2-oxo-1,3-benzoxathiol-5-yl) benzenesulfonate is sourced from PubChem (CID 5139067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).