4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene

C15H14NO4S- — CID 57120740

IUPAC4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene
SMILESCC(=O)c1ccc(NS(=O)[O-])c(COc2ccccc2)c1
InChIInChI=1S/C15H15NO4S/c1-11(17)12-7-8-15(16-21(18)19)13(9-12)10-20-14-5-3-2-4-6-14/h2-9,16H,10H2,1H3,(H,18,19)/p-1
InChIKeyJYANMSXFRAYXAV-UHFFFAOYSA-M
MW304.35 g/mol
LogP2.67
Rot. Bonds6

About 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene

4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene (PubChem CID 57120740) has the molecular formula C15H14NO4S- and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene.

Molecular Properties

Compound Name4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene
PubChem CID57120740
Molecular FormulaC15H14NO4S-
Molecular Weight304.35 g/mol
Exact Mass304.06
IUPAC Name4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene
SMILESCC(=O)c1ccc(NS(=O)[O-])c(COc2ccccc2)c1
InChIInChI=1S/C15H15NO4S/c1-11(17)12-7-8-15(16-21(18)19)13(9-12)10-20-14-5-3-2-4-6-14/h2-9,16H,10H2,1H3,(H,18,19)/p-1
InChIKeyJYANMSXFRAYXAV-UHFFFAOYSA-M
XLogP2.67
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-2-[(2-methylsulfonylphenoxy)methyl]-1-(sulfinatoamino)benzene
CID 57067608
2-[[5-acetyl-2-(sulfinoamino)phenyl]methoxy]-1,3-dichlorobenzene
CID 57250068
methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
1-[4-(2-phenoxyethoxy)-3-propylphenyl]ethanone
CID 126558424
1-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]ethanone
CID 7919546
1-[4-(2-phenoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849540
N-(4-acetylphenyl)-N'-(4-phenylmethoxyphenyl)oxamide
CID 108987469
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene?
The IUPAC name of 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene (CID 57120740) is 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene.
What is the SMILES notation for 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene?
The canonical SMILES for 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene is CC(=O)c1ccc(NS(=O)[O-])c(COc2ccccc2)c1.
What is the InChIKey of 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene?
The InChIKey is JYANMSXFRAYXAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO4S/c1-11(17)12-7-8-15(16-21(18)19)13(9-12)10-20-14-5-3-2-4-6-14/h2-9,16H,10H2,1H3,(H,18,19)/p-1.
What are the key properties of 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene?
4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene has a molecular weight of 304.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(phenoxymethyl)-1-(sulfinatoamino)benzene is sourced from PubChem (CID 57120740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).