1,1-dioxo-1,2-benzothiazol-3-olate;hydron

C7H5NO3S — CID 173000350

IUPAC1,1-dioxo-1,2-benzothiazol-3-olate;hydron
SMILESO=S1(=O)N=C([O-])c2ccccc21.[H+]
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKeyCVHZOJJKTDOEJC-UHFFFAOYSA-N
MW183.19 g/mol
LogP-0.39
Rot. Bonds

About 1,1-dioxo-1,2-benzothiazol-3-olate;hydron

1,1-dioxo-1,2-benzothiazol-3-olate;hydron (PubChem CID 173000350) has the molecular formula C7H5NO3S and a molecular weight of 183.19 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-olate;hydron.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-olate;hydron
PubChem CID173000350
Molecular FormulaC7H5NO3S
Molecular Weight183.19 g/mol
Exact Mass183.00
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-olate;hydron
SMILESO=S1(=O)N=C([O-])c2ccccc21.[H+]
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKeyCVHZOJJKTDOEJC-UHFFFAOYSA-N
XLogP-0.39
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-olate;hydron?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-olate;hydron (CID 173000350) is 1,1-dioxo-1,2-benzothiazol-3-olate;hydron.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-olate;hydron?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-olate;hydron is O=S1(=O)N=C([O-])c2ccccc21.[H+].
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-olate;hydron?
The InChIKey is CVHZOJJKTDOEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9).
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-olate;hydron?
1,1-dioxo-1,2-benzothiazol-3-olate;hydron has a molecular weight of 183.19 g/mol, XLogP of -0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-olate;hydron is sourced from PubChem (CID 173000350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).