[(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate

C28H23ClNO5PS — CID 12995343

IUPAC[(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate
SMILESCSc1oc(-c2ccccc2)nc1P(O[Cl+3]([O-])([O-])[O-])(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23ClNO5PS/c1-37-28-27(30-26(34-28)22-14-6-2-7-15-22)36(35-29(31,32)33,23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyMDAWNGQUVDHXIN-UHFFFAOYSA-N
MW551.99 g/mol
LogP2.05
Rot. Bonds8

About [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate

[(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate (PubChem CID 12995343) has the molecular formula C28H23ClNO5PS and a molecular weight of 551.99 g/mol. Its IUPAC name is [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate.

Molecular Properties

Compound Name[(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate
PubChem CID12995343
Molecular FormulaC28H23ClNO5PS
Molecular Weight551.99 g/mol
Exact Mass551.07
IUPAC Name[(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate
SMILESCSc1oc(-c2ccccc2)nc1P(O[Cl+3]([O-])([O-])[O-])(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23ClNO5PS/c1-37-28-27(30-26(34-28)22-14-6-2-7-15-22)36(35-29(31,32)33,23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyMDAWNGQUVDHXIN-UHFFFAOYSA-N
XLogP2.05
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.99
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-(Benzylamino)-2-phenyloxazol-4-yl)diphenylphosphine oxide
CID 5077149
[2-(4-Chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 45129079
(2-(2,4-Dichlorophenyl)-5-(methylthio)oxazol-4-yl)triphenylphosphonium iodide
CID 44656821
2-[[4-(Benzenesulfonyl)-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone
CID 1251630
4,5-Bis[(4-methylphenyl)sulfonyl]-2-phenyl-1,3-oxazole
CID 2147169
(5-Ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
CID 2830303
(5-Morpholin-4-YL-2-phenyl-oxazol-4-YL)-triphenyl-phosphonium, perchlorate
CID 126959151
(5-Methylsulfanyl-2-phenyl-oxazol-4-YL)-triphenyl-phosphonium, iodide
CID 126959158
4-(Benzenesulfonyl)-5-methylsulfanyl-2-phenyl-1,3-oxazole
CID 682600
4-(Benzenesulfonyl)-2-phenyl-5-(propylsulfanyl)-1,3-oxazole
CID 2156966
4-(4-Methylbenzenesulfonyl)-5-[(4-methylphenyl)sulfanyl]-2-phenyl-1,3-oxazole
CID 3473272
(E)-N-(4-benzylsulfanyl-2-phenyl-1,3-oxazol-5-yl)-1-phenylmethanimine
CID 9554768

Frequently Asked Questions

What is the IUPAC name of [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate?
The IUPAC name of [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate (CID 12995343) is [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate.
What is the SMILES notation for [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate?
The canonical SMILES for [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate is CSc1oc(-c2ccccc2)nc1P(O[Cl+3]([O-])([O-])[O-])(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate?
The InChIKey is MDAWNGQUVDHXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClNO5PS/c1-37-28-27(30-26(34-28)22-14-6-2-7-15-22)36(35-29(31,32)33,23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3.
What are the key properties of [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate?
[(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate has a molecular weight of 551.99 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-λ5-phosphanyl] perchlorate is sourced from PubChem (CID 12995343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).