2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate

C24H26O9S3 — CID 21103024

IUPAC2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26O9S3/c1-2-24(18-31-34(25,26)21-12-6-3-7-13-21,19-32-35(27,28)22-14-8-4-9-15-22)20-33-36(29,30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
InChIKeyKIQKOTAPQKHVSL-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.60
Rot. Bonds13

About 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate

2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate (PubChem CID 21103024) has the molecular formula C24H26O9S3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate.

Molecular Properties

Compound Name2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate
PubChem CID21103024
Molecular FormulaC24H26O9S3
Molecular Weight554.66 g/mol
Exact Mass554.07
IUPAC Name2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26O9S3/c1-2-24(18-31-34(25,26)21-12-6-3-7-13-21,19-32-35(27,28)22-14-8-4-9-15-22)20-33-36(29,30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
InChIKeyKIQKOTAPQKHVSL-UHFFFAOYSA-N
XLogP3.60
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate 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 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate?
The IUPAC name of 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate (CID 21103024) is 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate.
What is the SMILES notation for 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate?
The canonical SMILES for 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate is CCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1.
What is the InChIKey of 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate?
The InChIKey is KIQKOTAPQKHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O9S3/c1-2-24(18-31-34(25,26)21-12-6-3-7-13-21,19-32-35(27,28)22-14-8-4-9-15-22)20-33-36(29,30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3.
What are the key properties of 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate?
2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate has a molecular weight of 554.66 g/mol, XLogP of 3.60, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(benzenesulfonyloxymethyl)butyl benzenesulfonate is sourced from PubChem (CID 21103024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).