[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene

C21H18NO4S- — CID 174576027

IUPAC[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene
SMILESO=C(CC(NS(=O)[O-])(c1ccccc1)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H19NO4S/c23-20(26-19-14-8-3-9-15-19)16-21(22-27(24)25,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,22H,16H2,(H,24,25)/p-1
InChIKeyLYCMEUYMLRVLHQ-UHFFFAOYSA-M
MW380.45 g/mol
LogP3.31
Rot. Bonds7

About [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene

[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene (PubChem CID 174576027) has the molecular formula C21H18NO4S- and a molecular weight of 380.45 g/mol. Its IUPAC name is [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene.

Molecular Properties

Compound Name[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene
PubChem CID174576027
Molecular FormulaC21H18NO4S-
Molecular Weight380.45 g/mol
Exact Mass380.10
IUPAC Name[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene
SMILESO=C(CC(NS(=O)[O-])(c1ccccc1)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C21H19NO4S/c23-20(26-19-14-8-3-9-15-19)16-21(22-27(24)25,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,22H,16H2,(H,24,25)/p-1
InChIKeyLYCMEUYMLRVLHQ-UHFFFAOYSA-M
XLogP3.31
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium [2-(sulfinatoamino)acetyl]oxybenzene
CID 165129219
phenyl propanoate
CID 161258381
[diphenyl-(sulfinatoamino)methyl]benzene
CID 57133595
3-oxo-3-phenoxypropanoic acid
CID 3015801
CID 161494205
CID 161494205
(1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid
CID 123734811
phenyl 3,3-dimethyl-4-oxobutanoate
CID 162705347
phenyl 4-iodo-3,3-dimethylbutanoate
CID 69076089
phenyl 2-selanylacetate
CID 174249881
[(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene
CID 174933622
diphenyl nonanedioate
CID 18428919
acetamide;phenyl propanoate
CID 175120271

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene?
The IUPAC name of [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene (CID 174576027) is [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene.
What is the SMILES notation for [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene?
The canonical SMILES for [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene is O=C(CC(NS(=O)[O-])(c1ccccc1)c1ccccc1)Oc1ccccc1.
What is the InChIKey of [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene?
The InChIKey is LYCMEUYMLRVLHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19NO4S/c23-20(26-19-14-8-3-9-15-19)16-21(22-27(24)25,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,22H,16H2,(H,24,25)/p-1.
What are the key properties of [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene?
[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene has a molecular weight of 380.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene is sourced from PubChem (CID 174576027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).