4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate

C7H6NO4S- — CID 163818360

IUPAC4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate
SMILESNc1c([O-])ccc2c1S(=O)(=O)CO2
InChIInChI=1S/C7H7NO4S/c8-6-4(9)1-2-5-7(6)13(10,11)3-12-5/h1-2,9H,3,8H2/p-1
InChIKeyNTGOOLXNHGWUBO-UHFFFAOYSA-M
MW200.19 g/mol
LogP-0.53
Rot. Bonds

About 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate

4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate (PubChem CID 163818360) has the molecular formula C7H6NO4S- and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate.

Molecular Properties

Compound Name4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate
PubChem CID163818360
Molecular FormulaC7H6NO4S-
Molecular Weight200.19 g/mol
Exact Mass200.00
IUPAC Name4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate
SMILESNc1c([O-])ccc2c1S(=O)(=O)CO2
InChIInChI=1S/C7H7NO4S/c8-6-4(9)1-2-5-7(6)13(10,11)3-12-5/h1-2,9H,3,8H2/p-1
InChIKeyNTGOOLXNHGWUBO-UHFFFAOYSA-M
XLogP-0.53
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate?
The IUPAC name of 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate (CID 163818360) is 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate.
What is the SMILES notation for 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate?
The canonical SMILES for 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate is Nc1c([O-])ccc2c1S(=O)(=O)CO2.
What is the InChIKey of 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate?
The InChIKey is NTGOOLXNHGWUBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4S/c8-6-4(9)1-2-5-7(6)13(10,11)3-12-5/h1-2,9H,3,8H2/p-1.
What are the key properties of 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate?
4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate has a molecular weight of 200.19 g/mol, XLogP of -0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,3-dioxo-1,3λ6-benzoxathiol-5-olate is sourced from PubChem (CID 163818360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).