calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one

C7H4CaNNaO3S+2 — CID 23719498

IUPACcalcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one
SMILESO=C1[N-]S(=O)(=O)c2ccccc21.[Ca+2].[Na+]
InChIInChI=1S/C7H5NO3S.Ca.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;/q;+2;+1/p-1
InChIKeyKKMYDFMRRMIGOU-UHFFFAOYSA-M
MW245.25 g/mol
LogP-2.47
Rot. Bonds

About calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one

calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one (PubChem CID 23719498) has the molecular formula C7H4CaNNaO3S+2 and a molecular weight of 245.25 g/mol. Its IUPAC name is calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one.

Molecular Properties

Compound Namecalcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one
PubChem CID23719498
Molecular FormulaC7H4CaNNaO3S+2
Molecular Weight245.25 g/mol
Exact Mass244.94
IUPAC Namecalcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one
SMILESO=C1[N-]S(=O)(=O)c2ccccc21.[Ca+2].[Na+]
InChIInChI=1S/C7H5NO3S.Ca.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;/q;+2;+1/p-1
InChIKeyKKMYDFMRRMIGOU-UHFFFAOYSA-M
XLogP-2.47
TPSA65.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 5-2.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one?
The IUPAC name of calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one (CID 23719498) is calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one.
What is the SMILES notation for calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one?
The canonical SMILES for calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one is O=C1[N-]S(=O)(=O)c2ccccc21.[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one?
The InChIKey is KKMYDFMRRMIGOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S.Ca.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;/q;+2;+1/p-1.
What are the key properties of calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one?
calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one has a molecular weight of 245.25 g/mol, XLogP of -2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one is sourced from PubChem (CID 23719498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).