chromium(6+);hexakis(octalene-1-sulfonate)

C84H66CrO18S6 — CID 157485438

IUPACchromium(6+);hexakis(octalene-1-sulfonate)
SMILESO=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.[Cr+6]
InChIInChI=1S/6C14H12O3S.Cr/c6*15-18(16,17)14-11-7-3-5-9-12-8-4-1-2-6-10-13(12)14;/h6*1-11H,(H,15,16,17);/q;;;;;;+6/p-6/b6*2-1-,4-1-,5-3-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,12-9-,13-10+,13-12-,14-11+,14-13+;
InChIKeyBWQUAFSCUFLNSL-VDODCRGJSA-H
MW1607.83 g/mol
LogP16.92
Rot. Bonds6

About chromium(6+);hexakis(octalene-1-sulfonate)

chromium(6+);hexakis(octalene-1-sulfonate) (PubChem CID 157485438) has the molecular formula C84H66CrO18S6 and a molecular weight of 1607.83 g/mol. Its IUPAC name is chromium(6+);hexakis(octalene-1-sulfonate).

Molecular Properties

Compound Namechromium(6+);hexakis(octalene-1-sulfonate)
PubChem CID157485438
Molecular FormulaC84H66CrO18S6
Molecular Weight1607.83 g/mol
Exact Mass1606.20
IUPAC Namechromium(6+);hexakis(octalene-1-sulfonate)
SMILESO=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.[Cr+6]
InChIInChI=1S/6C14H12O3S.Cr/c6*15-18(16,17)14-11-7-3-5-9-12-8-4-1-2-6-10-13(12)14;/h6*1-11H,(H,15,16,17);/q;;;;;;+6/p-6/b6*2-1-,4-1-,5-3-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,12-9-,13-10+,13-12-,14-11+,14-13+;
InChIKeyBWQUAFSCUFLNSL-VDODCRGJSA-H
XLogP16.92
TPSA343.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.83
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze chromium(6+);hexakis(octalene-1-sulfonate) 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 chromium(6+);hexakis(octalene-1-sulfonate)?
The IUPAC name of chromium(6+);hexakis(octalene-1-sulfonate) (CID 157485438) is chromium(6+);hexakis(octalene-1-sulfonate).
What is the SMILES notation for chromium(6+);hexakis(octalene-1-sulfonate)?
The canonical SMILES for chromium(6+);hexakis(octalene-1-sulfonate) is O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.O=S(=O)([O-])c1cccccc2ccccccc1-2.[Cr+6].
What is the InChIKey of chromium(6+);hexakis(octalene-1-sulfonate)?
The InChIKey is BWQUAFSCUFLNSL-VDODCRGJSA-H. The full InChI is InChI=1S/6C14H12O3S.Cr/c6*15-18(16,17)14-11-7-3-5-9-12-8-4-1-2-6-10-13(12)14;/h6*1-11H,(H,15,16,17);/q;;;;;;+6/p-6/b6*2-1-,4-1-,5-3-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,12-9-,13-10+,13-12-,14-11+,14-13+;.
What are the key properties of chromium(6+);hexakis(octalene-1-sulfonate)?
chromium(6+);hexakis(octalene-1-sulfonate) has a molecular weight of 1607.83 g/mol, XLogP of 16.92, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(6+);hexakis(octalene-1-sulfonate) is sourced from PubChem (CID 157485438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).