bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane

C28H41BrNO2PS — CID 13044880

IUPACbromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane
SMILESCCCCP(Br)(CCCC)(CCCC)Cc1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H41BrNO2PS/c1-5-8-20-33(29,21-9-6-2,22-10-7-3)23-25-12-11-13-28-27(25)18-19-30(28)34(31,32)26-16-14-24(4)15-17-26/h11-19H,5-10,20-23H2,1-4H3
InChIKeyZPGACVBKEOAQHI-UHFFFAOYSA-N
MW566.59 g/mol
LogP8.95
Rot. Bonds13

About bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane

bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane (PubChem CID 13044880) has the molecular formula C28H41BrNO2PS and a molecular weight of 566.59 g/mol. Its IUPAC name is bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane.

Molecular Properties

Compound Namebromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane
PubChem CID13044880
Molecular FormulaC28H41BrNO2PS
Molecular Weight566.59 g/mol
Exact Mass565.18
IUPAC Namebromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane
SMILESCCCCP(Br)(CCCC)(CCCC)Cc1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H41BrNO2PS/c1-5-8-20-33(29,21-9-6-2,22-10-7-3)23-25-12-11-13-28-27(25)18-19-30(28)34(31,32)26-16-14-24(4)15-17-26/h11-19H,5-10,20-23H2,1-4H3
InChIKeyZPGACVBKEOAQHI-UHFFFAOYSA-N
XLogP8.95
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane 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 bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane?
The IUPAC name of bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane (CID 13044880) is bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane.
What is the SMILES notation for bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane?
The canonical SMILES for bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane is CCCCP(Br)(CCCC)(CCCC)Cc1cccc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane?
The InChIKey is ZPGACVBKEOAQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41BrNO2PS/c1-5-8-20-33(29,21-9-6-2,22-10-7-3)23-25-12-11-13-28-27(25)18-19-30(28)34(31,32)26-16-14-24(4)15-17-26/h11-19H,5-10,20-23H2,1-4H3.
What are the key properties of bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane?
bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane has a molecular weight of 566.59 g/mol, XLogP of 8.95, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-tributyl-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]-λ5-phosphane is sourced from PubChem (CID 13044880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).