(1-phenylethylideneamino) benzenesulfinate

C14H13NO2S — CID 72534623

IUPAC(1-phenylethylideneamino) benzenesulfinate
SMILESCC(=NOS(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NO2S/c1-12(13-8-4-2-5-9-13)15-17-18(16)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyZEDOOQBPHMMZFX-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.15
Rot. Bonds4

About (1-phenylethylideneamino) benzenesulfinate

(1-phenylethylideneamino) benzenesulfinate (PubChem CID 72534623) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is (1-phenylethylideneamino) benzenesulfinate.

Molecular Properties

Compound Name(1-phenylethylideneamino) benzenesulfinate
PubChem CID72534623
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name(1-phenylethylideneamino) benzenesulfinate
SMILESCC(=NOS(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NO2S/c1-12(13-8-4-2-5-9-13)15-17-18(16)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyZEDOOQBPHMMZFX-UHFFFAOYSA-N
XLogP3.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-phenylethylideneamino] acetate
CID 5392489
(Z)-N-phenoxy-1-phenylethanimine
CID 42624945
(E)-1-phenyl-N-trimethylsilyloxyethanimine
CID 5352994
(E)-N-(2,2-dimethylpropoxy)-1-phenylethanimine
CID 88980385
methyl (R)-benzenesulfinate
CID 11735002
1-phenyl-N-(2,2,2-trifluoroethoxy)ethanimine
CID 173208454
(1-phenylethylideneamino) benzenesulfonate
CID 86155707
[(E)-1-phenylethylideneamino] 2-methylprop-2-enoate
CID 14745058
(E)-1-phenyl-N-prop-2-ynoxyethanimine
CID 6113693
ethane;[(Z)-1-phenylethylideneamino] N-methylcarbamate
CID 172950425
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914

Frequently Asked Questions

What is the IUPAC name of (1-phenylethylideneamino) benzenesulfinate?
The IUPAC name of (1-phenylethylideneamino) benzenesulfinate (CID 72534623) is (1-phenylethylideneamino) benzenesulfinate.
What is the SMILES notation for (1-phenylethylideneamino) benzenesulfinate?
The canonical SMILES for (1-phenylethylideneamino) benzenesulfinate is CC(=NOS(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1-phenylethylideneamino) benzenesulfinate?
The InChIKey is ZEDOOQBPHMMZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-12(13-8-4-2-5-9-13)15-17-18(16)14-10-6-3-7-11-14/h2-11H,1H3.
What are the key properties of (1-phenylethylideneamino) benzenesulfinate?
(1-phenylethylideneamino) benzenesulfinate has a molecular weight of 259.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylethylideneamino) benzenesulfinate is sourced from PubChem (CID 72534623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).