N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine

C8H7NO4S — CID 73154319

IUPACN-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine
SMILESO=S1(=O)CC(=NO)c2ccccc2O1
InChIInChI=1S/C8H7NO4S/c10-9-7-5-14(11,12)13-8-4-2-1-3-6(7)8/h1-4,10H,5H2
InChIKeyRLYYSFFENVLPTA-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.59
Rot. Bonds

About N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine

N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine (PubChem CID 73154319) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine.

Molecular Properties

Compound NameN-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine
PubChem CID73154319
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC NameN-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine
SMILESO=S1(=O)CC(=NO)c2ccccc2O1
InChIInChI=1S/C8H7NO4S/c10-9-7-5-14(11,12)13-8-4-2-1-3-6(7)8/h1-4,10H,5H2
InChIKeyRLYYSFFENVLPTA-UHFFFAOYSA-N
XLogP0.59
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine?
The IUPAC name of N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine (CID 73154319) is N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine.
What is the SMILES notation for N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine?
The canonical SMILES for N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine is O=S1(=O)CC(=NO)c2ccccc2O1.
What is the InChIKey of N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine?
The InChIKey is RLYYSFFENVLPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c10-9-7-5-14(11,12)13-8-4-2-1-3-6(7)8/h1-4,10H,5H2.
What are the key properties of N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine?
N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine has a molecular weight of 213.21 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine is sourced from PubChem (CID 73154319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).