1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one

C29H26O5S2 — CID 71570035

IUPAC1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one
SMILESO=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)CC(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H26O5S2/c30-25(21-28(23-13-5-1-6-14-23)35(31,32)26-17-9-3-10-18-26)22-29(24-15-7-2-8-16-24)36(33,34)27-19-11-4-12-20-27/h1-20,28-29H,21-22H2
InChIKeyWBOBTHDMUMBWLK-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.77
Rot. Bonds10

About 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one

1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one (PubChem CID 71570035) has the molecular formula C29H26O5S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one.

Molecular Properties

Compound Name1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one
PubChem CID71570035
Molecular FormulaC29H26O5S2
Molecular Weight518.66 g/mol
Exact Mass518.12
IUPAC Name1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one
SMILESO=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)CC(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H26O5S2/c30-25(21-28(23-13-5-1-6-14-23)35(31,32)26-17-9-3-10-18-26)22-29(24-15-7-2-8-16-24)36(33,34)27-19-11-4-12-20-27/h1-20,28-29H,21-22H2
InChIKeyWBOBTHDMUMBWLK-UHFFFAOYSA-N
XLogP5.77
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one 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 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one?
The IUPAC name of 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one (CID 71570035) is 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one.
What is the SMILES notation for 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one?
The canonical SMILES for 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one is O=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)CC(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one?
The InChIKey is WBOBTHDMUMBWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O5S2/c30-25(21-28(23-13-5-1-6-14-23)35(31,32)26-17-9-3-10-18-26)22-29(24-15-7-2-8-16-24)36(33,34)27-19-11-4-12-20-27/h1-20,28-29H,21-22H2.
What are the key properties of 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one?
1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one has a molecular weight of 518.66 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(benzenesulfonyl)-1,5-diphenylpentan-3-one is sourced from PubChem (CID 71570035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).