1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene

C8H11NO4S — CID 54476366

IUPAC1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene
SMILESCOS(=O)Nc1ccc(COO)cc1
InChIInChI=1S/C8H11NO4S/c1-12-14(11)9-8-4-2-7(3-5-8)6-13-10/h2-5,9-10H,6H2,1H3
InChIKeyXLWCQGXXJSJFNY-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.31
Rot. Bonds5

About 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene

1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene (PubChem CID 54476366) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene.

Molecular Properties

Compound Name1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene
PubChem CID54476366
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene
SMILESCOS(=O)Nc1ccc(COO)cc1
InChIInChI=1S/C8H11NO4S/c1-12-14(11)9-8-4-2-7(3-5-8)6-13-10/h2-5,9-10H,6H2,1H3
InChIKeyXLWCQGXXJSJFNY-UHFFFAOYSA-N
XLogP1.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Aminobenzyl alcohol
CID 69331
6-Aminobenzo(c)(1,2)oxaborol-1(3H)-ol
CID 3770187
2-(4-Aminophenyl)propan-2-ol
CID 9543261
4-Amino-alpha-methylbenzenemethanol
CID 85753
(4-Amino-3-methylphenyl)methanol
CID 1514189
4-(2-Methoxyethyl)aniline
CID 3020135
(1S)-1-(4-aminophenyl)ethan-1-ol
CID 6951270
4-(Methoxymethyl)aniline
CID 15212002
(4-Amino-2-fluorophenyl)methanol
CID 45116731
1-(4-Aminophenyl)propane-1,2,3-triol
CID 3963739
1-(4-Aminophenyl)-1-propanol
CID 235875
(4-Amino-3-fluorophenyl)methanol
CID 2737678

Frequently Asked Questions

What is the IUPAC name of 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene?
The IUPAC name of 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene (CID 54476366) is 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene.
What is the SMILES notation for 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene?
The canonical SMILES for 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene is COS(=O)Nc1ccc(COO)cc1.
What is the InChIKey of 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene?
The InChIKey is XLWCQGXXJSJFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-12-14(11)9-8-4-2-7(3-5-8)6-13-10/h2-5,9-10H,6H2,1H3.
What are the key properties of 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene?
1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene has a molecular weight of 217.25 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroperoxymethyl)-4-(methoxysulfinylamino)benzene is sourced from PubChem (CID 54476366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).