[3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene

C15H15N2O4S- — CID 174536908

IUPAC[3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene
SMILESO=C(NNS(=O)[O-])C(Cc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H16N2O4S/c18-15(16-17-22(19)20)14(11-12-7-3-1-4-8-12)21-13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,16,18)(H,19,20)/p-1
InChIKeyNXTZWNLZBZJZDG-UHFFFAOYSA-M
MW319.36 g/mol
LogP1.09
Rot. Bonds7

About [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene

[3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene (PubChem CID 174536908) has the molecular formula C15H15N2O4S- and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene.

Molecular Properties

Compound Name[3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene
PubChem CID174536908
Molecular FormulaC15H15N2O4S-
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name[3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene
SMILESO=C(NNS(=O)[O-])C(Cc1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H16N2O4S/c18-15(16-17-22(19)20)14(11-12-7-3-1-4-8-12)21-13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,16,18)(H,19,20)/p-1
InChIKeyNXTZWNLZBZJZDG-UHFFFAOYSA-M
XLogP1.09
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

[2-(methylamino)acetyl] 2-phenoxy-3-phenylpropanoate;hydrochloride
CID 174380284
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
(2R)-2-(3-chlorophenoxy)-3-phenylpropanoic acid
CID 100524120
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279
3-phenyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141107925
(2R)-3-(3-bromophenyl)-2-phenoxypropanoic acid
CID 100534593
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
1-phenoxy-2-phenylethanol
CID 54118978
(2R)-3-(3-nitrophenyl)-2-phenoxypropanoic acid
CID 100548183
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene?
The IUPAC name of [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene (CID 174536908) is [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene.
What is the SMILES notation for [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene?
The canonical SMILES for [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene is O=C(NNS(=O)[O-])C(Cc1ccccc1)Oc1ccccc1.
What is the InChIKey of [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene?
The InChIKey is NXTZWNLZBZJZDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N2O4S/c18-15(16-17-22(19)20)14(11-12-7-3-1-4-8-12)21-13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,16,18)(H,19,20)/p-1.
What are the key properties of [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene?
[3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene has a molecular weight of 319.36 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-phenoxy-3-(2-sulfinatohydrazinyl)propyl]benzene is sourced from PubChem (CID 174536908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).