1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide

C9H13NO5S — CID 54011891

IUPAC1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide
SMILESCNCOc1ccc(COO)cc1.O=S=O
InChIInChI=1S/C9H13NO3.O2S/c1-10-7-12-9-4-2-8(3-5-9)6-13-11;1-3-2/h2-5,10-11H,6-7H2,1H3;
InChIKeyKSYAGYPWQWWHFD-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.56
Rot. Bonds5

About 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide

1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide (PubChem CID 54011891) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide.

Molecular Properties

Compound Name1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide
PubChem CID54011891
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide
SMILESCNCOc1ccc(COO)cc1.O=S=O
InChIInChI=1S/C9H13NO3.O2S/c1-10-7-12-9-4-2-8(3-5-9)6-13-11;1-3-2/h2-5,10-11H,6-7H2,1H3;
InChIKeyKSYAGYPWQWWHFD-UHFFFAOYSA-N
XLogP0.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

carbon monoxide;1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanesulfonamide
CID 54083133
1-(4-methoxyphenoxy)-N-methylmethanamine
CID 22961125
carbon monoxide;S-[[4-(hydroperoxymethyl)phenoxy]methyl] ethanethioate
CID 54490063
N-methyl-1-(4-nitrophenoxy)methanamine
CID 58708535
4-[[4-(methylamino)phenoxy]methyl]benzamide
CID 54908957
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
CID 20677048
4-[(2-methylhydrazinyl)methoxy]phenol
CID 58743557
N-methyl-2-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]ethanamine
CID 105350936
1-[4-[(4-iodophenyl)methoxy]phenyl]-N-methylmethanamine
CID 65499941
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
2-[(4-ethoxyphenyl)methoxy]-N'-methylacetohydrazide
CID 116846735

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide?
The IUPAC name of 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide (CID 54011891) is 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide.
What is the SMILES notation for 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide?
The canonical SMILES for 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide is CNCOc1ccc(COO)cc1.O=S=O.
What is the InChIKey of 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide?
The InChIKey is KSYAGYPWQWWHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.O2S/c1-10-7-12-9-4-2-8(3-5-9)6-13-11;1-3-2/h2-5,10-11H,6-7H2,1H3;.
What are the key properties of 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide?
1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide has a molecular weight of 247.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroperoxymethyl)phenoxy]-N-methylmethanamine;sulfur dioxide is sourced from PubChem (CID 54011891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).