3-diphenylphosphoryl-2-phenylthiochromen-4-one

C27H19O2PS — CID 162409367

IUPAC3-diphenylphosphoryl-2-phenylthiochromen-4-one
SMILESO=c1c(P(=O)(c2ccccc2)c2ccccc2)c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C27H19O2PS/c28-25-23-18-10-11-19-24(23)31-27(20-12-4-1-5-13-20)26(25)30(29,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H
InChIKeyAEPJPAQYTOTHKE-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.57
Rot. Bonds4

About 3-diphenylphosphoryl-2-phenylthiochromen-4-one

3-diphenylphosphoryl-2-phenylthiochromen-4-one (PubChem CID 162409367) has the molecular formula C27H19O2PS and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-diphenylphosphoryl-2-phenylthiochromen-4-one.

Molecular Properties

Compound Name3-diphenylphosphoryl-2-phenylthiochromen-4-one
PubChem CID162409367
Molecular FormulaC27H19O2PS
Molecular Weight438.49 g/mol
Exact Mass438.08
IUPAC Name3-diphenylphosphoryl-2-phenylthiochromen-4-one
SMILESO=c1c(P(=O)(c2ccccc2)c2ccccc2)c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C27H19O2PS/c28-25-23-18-10-11-19-24(23)31-27(20-12-4-1-5-13-20)26(25)30(29,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H
InChIKeyAEPJPAQYTOTHKE-UHFFFAOYSA-N
XLogP5.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-phenylthiochromen-4-one
CID 11097189
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene
CID 10556356
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
9-phenyl-10-[4-[phenyl-(4-phenylphenyl)phosphoryl]phenyl]anthracene
CID 166031061
thioxanthene-1,4,9-trione
CID 102259216
2-phenyl-3-[(2-phenyl-1-benzothiophen-3-yl)sulfonyl]-1-benzothiophene
CID 170560290
[bromo(phenyl)phosphoryl]benzene;dibenzothiophene
CID 174853567
3-methylsulfanyl-2-phenyl-1-benzothiophene
CID 15572646
9-bromo-10-diphenylphosphorylanthracene
CID 142735976
aniline;thioxanthen-9-one
CID 157172339
10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
CID 10615659

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphoryl-2-phenylthiochromen-4-one?
The IUPAC name of 3-diphenylphosphoryl-2-phenylthiochromen-4-one (CID 162409367) is 3-diphenylphosphoryl-2-phenylthiochromen-4-one.
What is the SMILES notation for 3-diphenylphosphoryl-2-phenylthiochromen-4-one?
The canonical SMILES for 3-diphenylphosphoryl-2-phenylthiochromen-4-one is O=c1c(P(=O)(c2ccccc2)c2ccccc2)c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of 3-diphenylphosphoryl-2-phenylthiochromen-4-one?
The InChIKey is AEPJPAQYTOTHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19O2PS/c28-25-23-18-10-11-19-24(23)31-27(20-12-4-1-5-13-20)26(25)30(29,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H.
What are the key properties of 3-diphenylphosphoryl-2-phenylthiochromen-4-one?
3-diphenylphosphoryl-2-phenylthiochromen-4-one has a molecular weight of 438.49 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphoryl-2-phenylthiochromen-4-one is sourced from PubChem (CID 162409367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).