bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))

C40H46O12P2Ru2S2 — CID 173425683

IUPACbis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].O=S(=O)([O-])CCCCP(c1ccccc1)c1ccccc1.O=S(=O)([O-])CCCCP(c1ccccc1)c1ccccc1.[Ru+2].[Ru+2]
InChIInChI=1S/2C16H19O3PS.2C4H6O3.2Ru/c2*17-21(18,19)14-8-7-13-20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2*1-3(5)2-4(6)7;;/h2*1-6,9-12H,7-8,13-14H2,(H,17,18,19);2*2H2,1H3,(H,6,7);;/q;;;;2*+2/p-4
InChIKeySZLADLGJYRSBJZ-UHFFFAOYSA-J
MW1047.02 g/mol
LogP2.32
Rot. Bonds18

About bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))

bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+)) (PubChem CID 173425683) has the molecular formula C40H46O12P2Ru2S2 and a molecular weight of 1047.02 g/mol. Its IUPAC name is bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+)).

Molecular Properties

Compound Namebis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))
PubChem CID173425683
Molecular FormulaC40H46O12P2Ru2S2
Molecular Weight1047.02 g/mol
Exact Mass1048.00
IUPAC Namebis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))
SMILESCC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].O=S(=O)([O-])CCCCP(c1ccccc1)c1ccccc1.O=S(=O)([O-])CCCCP(c1ccccc1)c1ccccc1.[Ru+2].[Ru+2]
InChIInChI=1S/2C16H19O3PS.2C4H6O3.2Ru/c2*17-21(18,19)14-8-7-13-20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2*1-3(5)2-4(6)7;;/h2*1-6,9-12H,7-8,13-14H2,(H,17,18,19);2*2H2,1H3,(H,6,7);;/q;;;;2*+2/p-4
InChIKeySZLADLGJYRSBJZ-UHFFFAOYSA-J
XLogP2.32
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.02
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))?
The IUPAC name of bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+)) (CID 173425683) is bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+)).
What is the SMILES notation for bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))?
The canonical SMILES for bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+)) is CC(=O)CC(=O)[O-].CC(=O)CC(=O)[O-].O=S(=O)([O-])CCCCP(c1ccccc1)c1ccccc1.O=S(=O)([O-])CCCCP(c1ccccc1)c1ccccc1.[Ru+2].[Ru+2].
What is the InChIKey of bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))?
The InChIKey is SZLADLGJYRSBJZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H19O3PS.2C4H6O3.2Ru/c2*17-21(18,19)14-8-7-13-20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;2*1-3(5)2-4(6)7;;/h2*1-6,9-12H,7-8,13-14H2,(H,17,18,19);2*2H2,1H3,(H,6,7);;/q;;;;2*+2/p-4.
What are the key properties of bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+))?
bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+)) has a molecular weight of 1047.02 g/mol, XLogP of 2.32, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-diphenylphosphanylbutane-1-sulfonate);bis(3-oxobutanoate);bis(ruthenium(2+)) is sourced from PubChem (CID 173425683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).