2-chloro-1,1-dioxo-1,2-benzothiazol-3-one

C7H4ClNO3S — CID 4586058

IUPAC2-chloro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cl
InChIInChI=1S/C7H4ClNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H
InChIKeyVKWMGUNWDFIWNW-UHFFFAOYSA-N
MW217.63 g/mol
LogP0.98
Rot. Bonds

About 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one

2-chloro-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 4586058) has the molecular formula C7H4ClNO3S and a molecular weight of 217.63 g/mol. Its IUPAC name is 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-chloro-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID4586058
Molecular FormulaC7H4ClNO3S
Molecular Weight217.63 g/mol
Exact Mass216.96
IUPAC Name2-chloro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cl
InChIInChI=1S/C7H4ClNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H
InChIKeyVKWMGUNWDFIWNW-UHFFFAOYSA-N
XLogP0.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one (CID 4586058) is 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cl.
What is the InChIKey of 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is VKWMGUNWDFIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H.
What are the key properties of 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one?
2-chloro-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 217.63 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 4586058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).