3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide

C30H22ClOPS — CID 139306224

IUPAC3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
SMILESO=P1(c2ccccc2)c2ccccc2S(c2ccccc2)(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C30H22ClOPS/c31-23-20-21-28-30(22-23)34(25-14-6-2-7-15-25,26-16-8-3-9-17-26)29-19-11-10-18-27(29)33(28,32)24-12-4-1-5-13-24/h1-22H
InChIKeyGPOZZKYVNBBAHG-UHFFFAOYSA-N
MW497.00 g/mol
LogP7.63
Rot. Bonds3

About 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide

3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide (PubChem CID 139306224) has the molecular formula C30H22ClOPS and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide.

Molecular Properties

Compound Name3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
PubChem CID139306224
Molecular FormulaC30H22ClOPS
Molecular Weight497.00 g/mol
Exact Mass496.08
IUPAC Name3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
SMILESO=P1(c2ccccc2)c2ccccc2S(c2ccccc2)(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C30H22ClOPS/c31-23-20-21-28-30(22-23)34(25-14-6-2-7-15-25,26-16-8-3-9-17-26)29-19-11-10-18-27(29)33(28,32)24-12-4-1-5-13-24/h1-22H
InChIKeyGPOZZKYVNBBAHG-UHFFFAOYSA-N
XLogP7.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?
The IUPAC name of 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide (CID 139306224) is 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide.
What is the SMILES notation for 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?
The canonical SMILES for 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide is O=P1(c2ccccc2)c2ccccc2S(c2ccccc2)(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?
The InChIKey is GPOZZKYVNBBAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClOPS/c31-23-20-21-28-30(22-23)34(25-14-6-2-7-15-25,26-16-8-3-9-17-26)29-19-11-10-18-27(29)33(28,32)24-12-4-1-5-13-24/h1-22H.
What are the key properties of 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?
3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide has a molecular weight of 497.00 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide is sourced from PubChem (CID 139306224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).