2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol

C15H14NO3PS — CID 136784254

IUPAC2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol
SMILESCOc1ccc([P+]2([S-])CC(c3ccccc3O)=NO2)cc1
InChIInChI=1S/C15H14NO3PS/c1-18-11-6-8-12(9-7-11)20(21)10-14(16-19-20)13-4-2-3-5-15(13)17/h2-9,17H,10H2,1H3
InChIKeyFYXNCRCTWVIOSG-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.86
Rot. Bonds3

About 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol

2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol (PubChem CID 136784254) has the molecular formula C15H14NO3PS and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol
PubChem CID136784254
Molecular FormulaC15H14NO3PS
Molecular Weight319.32 g/mol
Exact Mass319.04
IUPAC Name2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol
SMILESCOc1ccc([P+]2([S-])CC(c3ccccc3O)=NO2)cc1
InChIInChI=1S/C15H14NO3PS/c1-18-11-6-8-12(9-7-11)20(21)10-14(16-19-20)13-4-2-3-5-15(13)17/h2-9,17H,10H2,1H3
InChIKeyFYXNCRCTWVIOSG-UHFFFAOYSA-N
XLogP2.86
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenol
CID 10612032
4-[4-(2-hydroxy-4-methoxyphenyl)-6-(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 136946080
benzene-1,2-diol;4-methoxyphenol
CID 70292826
2-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]phenol
CID 136593917
2-[(5S,10bR)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877897
2-[(5R,10bR)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877898
2-[(2S,6R)-6-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-4-yl]phenol
CID 136845465
2-[(2R,6S)-6-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-4-yl]phenol
CID 136845462
4-methoxy-2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenol
CID 175669378
2-[5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686146
(5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 102399279
2-[(2R)-2-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
CID 136844071

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol?
The IUPAC name of 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol (CID 136784254) is 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol is COc1ccc([P+]2([S-])CC(c3ccccc3O)=NO2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol?
The InChIKey is FYXNCRCTWVIOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO3PS/c1-18-11-6-8-12(9-7-11)20(21)10-14(16-19-20)13-4-2-3-5-15(13)17/h2-9,17H,10H2,1H3.
What are the key properties of 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol?
2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol has a molecular weight of 319.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-5-sulfido-4H-1,2,5-oxazaphosphol-5-ium-3-yl]phenol is sourced from PubChem (CID 136784254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).