3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione

C14H11NO6S — CID 18475308

IUPAC3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione
SMILESO=C1CCCC(C(=O)N2C(=O)c3ccccc3S2(=O)=O)C1=O
InChIInChI=1S/C14H11NO6S/c16-10-6-3-5-9(12(10)17)14(19)15-13(18)8-4-1-2-7-11(8)22(15,20)21/h1-2,4,7,9H,3,5-6H2
InChIKeyVGQXQFWRTGRBPO-UHFFFAOYSA-N
MW321.31 g/mol
LogP0.30
Rot. Bonds1

About 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione

3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione (PubChem CID 18475308) has the molecular formula C14H11NO6S and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione.

Molecular Properties

Compound Name3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione
PubChem CID18475308
Molecular FormulaC14H11NO6S
Molecular Weight321.31 g/mol
Exact Mass321.03
IUPAC Name3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione
SMILESO=C1CCCC(C(=O)N2C(=O)c3ccccc3S2(=O)=O)C1=O
InChIInChI=1S/C14H11NO6S/c16-10-6-3-5-9(12(10)17)14(19)15-13(18)8-4-1-2-7-11(8)22(15,20)21/h1-2,4,7,9H,3,5-6H2
InChIKeyVGQXQFWRTGRBPO-UHFFFAOYSA-N
XLogP0.30
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione?
The IUPAC name of 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione (CID 18475308) is 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione.
What is the SMILES notation for 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione?
The canonical SMILES for 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione is O=C1CCCC(C(=O)N2C(=O)c3ccccc3S2(=O)=O)C1=O.
What is the InChIKey of 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione?
The InChIKey is VGQXQFWRTGRBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6S/c16-10-6-3-5-9(12(10)17)14(19)15-13(18)8-4-1-2-7-11(8)22(15,20)21/h1-2,4,7,9H,3,5-6H2.
What are the key properties of 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione?
3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione has a molecular weight of 321.31 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,3-trioxo-1,2-benzothiazole-2-carbonyl)cyclohexane-1,2-dione is sourced from PubChem (CID 18475308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).