dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium

C13H11Cl2F7ORuS — CID 135024694

IUPACdichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1C=[Ru](Cl)Cl
InChIInChI=1S/C13H11F7OS.2ClH.Ru/c1-7(2)21-10-5-4-9(6-8(10)3)22-13(19,20)11(14,15)12(16,17)18;;;/h3-7H,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyNKDXMWSWLFZCAS-UHFFFAOYSA-L
MW520.26 g/mol
LogP6.43
Rot. Bonds6

About dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium

dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (PubChem CID 135024694) has the molecular formula C13H11Cl2F7ORuS and a molecular weight of 520.26 g/mol. Its IUPAC name is dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.

Molecular Properties

Compound Namedichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
PubChem CID135024694
Molecular FormulaC13H11Cl2F7ORuS
Molecular Weight520.26 g/mol
Exact Mass519.88
IUPAC Namedichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1C=[Ru](Cl)Cl
InChIInChI=1S/C13H11F7OS.2ClH.Ru/c1-7(2)21-10-5-4-9(6-8(10)3)22-13(19,20)11(14,15)12(16,17)18;;;/h3-7H,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyNKDXMWSWLFZCAS-UHFFFAOYSA-L
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.26
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 59273360
dichloro-[[5-[ethoxy(phenyl)phosphoryl]-2-propan-2-yloxyphenyl]methylidene]ruthenium
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CID 58112670
CID 58112670

Frequently Asked Questions

What is the IUPAC name of dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The IUPAC name of dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium (CID 135024694) is dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium.
What is the SMILES notation for dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The canonical SMILES for dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is CC(C)Oc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1C=[Ru](Cl)Cl.
What is the InChIKey of dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The InChIKey is NKDXMWSWLFZCAS-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H11F7OS.2ClH.Ru/c1-7(2)21-10-5-4-9(6-8(10)3)22-13(19,20)11(14,15)12(16,17)18;;;/h3-7H,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium?
dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium has a molecular weight of 520.26 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 135024694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).