9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese

C30H46MnO4S — CID 157442351

IUPAC9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese
SMILESO=S(=O)(c1ccccc1CCCCCCCCCO)c1ccccc1CCCCCCCCCO.[Mn]
InChIInChI=1S/C30H46O4S.Mn/c31-25-17-9-5-1-3-7-11-19-27-21-13-15-23-29(27)35(33,34)30-24-16-14-22-28(30)20-12-8-4-2-6-10-18-26-32;/h13-16,21-24,31-32H,1-12,17-20,25-26H2;
InChIKeyBRUXQKAYLPIMEV-UHFFFAOYSA-N
MW557.70 g/mol
LogP7.05
Rot. Bonds20

About 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese

9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese (PubChem CID 157442351) has the molecular formula C30H46MnO4S and a molecular weight of 557.70 g/mol. Its IUPAC name is 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese.

Molecular Properties

Compound Name9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese
PubChem CID157442351
Molecular FormulaC30H46MnO4S
Molecular Weight557.70 g/mol
Exact Mass557.25
IUPAC Name9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese
SMILESO=S(=O)(c1ccccc1CCCCCCCCCO)c1ccccc1CCCCCCCCCO.[Mn]
InChIInChI=1S/C30H46O4S.Mn/c31-25-17-9-5-1-3-7-11-19-27-21-13-15-23-29(27)35(33,34)30-24-16-14-22-28(30)20-12-8-4-2-6-10-18-26-32;/h13-16,21-24,31-32H,1-12,17-20,25-26H2;
InChIKeyBRUXQKAYLPIMEV-UHFFFAOYSA-N
XLogP7.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese?
The IUPAC name of 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese (CID 157442351) is 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese.
What is the SMILES notation for 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese?
The canonical SMILES for 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese is O=S(=O)(c1ccccc1CCCCCCCCCO)c1ccccc1CCCCCCCCCO.[Mn].
What is the InChIKey of 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese?
The InChIKey is BRUXQKAYLPIMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4S.Mn/c31-25-17-9-5-1-3-7-11-19-27-21-13-15-23-29(27)35(33,34)30-24-16-14-22-28(30)20-12-8-4-2-6-10-18-26-32;/h13-16,21-24,31-32H,1-12,17-20,25-26H2;.
What are the key properties of 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese?
9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese has a molecular weight of 557.70 g/mol, XLogP of 7.05, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-(9-hydroxynonyl)phenyl]sulfonylphenyl]nonan-1-ol;manganese is sourced from PubChem (CID 157442351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).