1,2-benzothiazol-3-yl sulfino sulfite

C7H5NO5S3 — CID 154385999

IUPAC1,2-benzothiazol-3-yl sulfino sulfite
SMILESO=S(O)OS(=O)Oc1nsc2ccccc12
InChIInChI=1S/C7H5NO5S3/c9-15(10)13-16(11)12-7-5-3-1-2-4-6(5)14-8-7/h1-4H,(H,9,10)
InChIKeyJVTUOXAXKHMRDL-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.41
Rot. Bonds4

About 1,2-benzothiazol-3-yl sulfino sulfite

1,2-benzothiazol-3-yl sulfino sulfite (PubChem CID 154385999) has the molecular formula C7H5NO5S3 and a molecular weight of 279.32 g/mol. Its IUPAC name is 1,2-benzothiazol-3-yl sulfino sulfite.

Molecular Properties

Compound Name1,2-benzothiazol-3-yl sulfino sulfite
PubChem CID154385999
Molecular FormulaC7H5NO5S3
Molecular Weight279.32 g/mol
Exact Mass278.93
IUPAC Name1,2-benzothiazol-3-yl sulfino sulfite
SMILESO=S(O)OS(=O)Oc1nsc2ccccc12
InChIInChI=1S/C7H5NO5S3/c9-15(10)13-16(11)12-7-5-3-1-2-4-6(5)14-8-7/h1-4H,(H,9,10)
InChIKeyJVTUOXAXKHMRDL-UHFFFAOYSA-N
XLogP1.41
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-1,2-benzisothiazole
CID 38736
1,2-Benzothiazol-3-yl trifluoromethanesulfonate
CID 18959454
3-(Fluoromethoxy)-1,2-benzothiazole
CID 139613345
Sodium benzo[d]isothiazol-3-olate
CID 102401883
(5-Fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
CID 130153425
Lithium 1,2-benzothiazol-3-olate
CID 170839090
1,2-Benzothiazol-3-yloxy-oxo-phenyl-sulfanylidene-lambda6-sulfane
CID 54014330
3-(1,2-Benzothiazol-3-ylperoxy)-1,2-benzothiazole
CID 87264953
1,2-Benzothiazol-3-yl methanesulfonate
CID 87605938
1,2-Benzothiazol-3-ylmethyl hydrogen sulfate
CID 152200870
1,2-Benzothiazol-3-yl hypoiodite
CID 163610026
1,2-Benzothiazol-3-olate;tetramethylazanium
CID 9899361

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazol-3-yl sulfino sulfite?
The IUPAC name of 1,2-benzothiazol-3-yl sulfino sulfite (CID 154385999) is 1,2-benzothiazol-3-yl sulfino sulfite.
What is the SMILES notation for 1,2-benzothiazol-3-yl sulfino sulfite?
The canonical SMILES for 1,2-benzothiazol-3-yl sulfino sulfite is O=S(O)OS(=O)Oc1nsc2ccccc12.
What is the InChIKey of 1,2-benzothiazol-3-yl sulfino sulfite?
The InChIKey is JVTUOXAXKHMRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5S3/c9-15(10)13-16(11)12-7-5-3-1-2-4-6(5)14-8-7/h1-4H,(H,9,10).
What are the key properties of 1,2-benzothiazol-3-yl sulfino sulfite?
1,2-benzothiazol-3-yl sulfino sulfite has a molecular weight of 279.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazol-3-yl sulfino sulfite is sourced from PubChem (CID 154385999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).