1-acetyl-4-(sulfinoamino)oxybenzene

C8H9NO4S — CID 165129203

IUPAC1-acetyl-4-(sulfinoamino)oxybenzene
SMILESCC(=O)c1ccc(ONS(=O)O)cc1
InChIInChI=1S/C8H9NO4S/c1-6(10)7-2-4-8(5-3-7)13-9-14(11)12/h2-5,9H,1H3,(H,11,12)
InChIKeyKMRRNANEXNDCIB-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.91
Rot. Bonds4

About 1-acetyl-4-(sulfinoamino)oxybenzene

1-acetyl-4-(sulfinoamino)oxybenzene (PubChem CID 165129203) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 1-acetyl-4-(sulfinoamino)oxybenzene.

Molecular Properties

Compound Name1-acetyl-4-(sulfinoamino)oxybenzene
PubChem CID165129203
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name1-acetyl-4-(sulfinoamino)oxybenzene
SMILESCC(=O)c1ccc(ONS(=O)O)cc1
InChIInChI=1S/C8H9NO4S/c1-6(10)7-2-4-8(5-3-7)13-9-14(11)12/h2-5,9H,1H3,(H,11,12)
InChIKeyKMRRNANEXNDCIB-UHFFFAOYSA-N
XLogP0.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(sulfinoamino)oxybenzene?
The IUPAC name of 1-acetyl-4-(sulfinoamino)oxybenzene (CID 165129203) is 1-acetyl-4-(sulfinoamino)oxybenzene.
What is the SMILES notation for 1-acetyl-4-(sulfinoamino)oxybenzene?
The canonical SMILES for 1-acetyl-4-(sulfinoamino)oxybenzene is CC(=O)c1ccc(ONS(=O)O)cc1.
What is the InChIKey of 1-acetyl-4-(sulfinoamino)oxybenzene?
The InChIKey is KMRRNANEXNDCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-6(10)7-2-4-8(5-3-7)13-9-14(11)12/h2-5,9H,1H3,(H,11,12).
What are the key properties of 1-acetyl-4-(sulfinoamino)oxybenzene?
1-acetyl-4-(sulfinoamino)oxybenzene has a molecular weight of 215.23 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(sulfinoamino)oxybenzene is sourced from PubChem (CID 165129203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).