dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane

C30H50Cl2NO3PRuS — CID 91798454

IUPACdichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1cc(S(=O)(=O)N(C)C)ccc1C=[Ru](Cl)Cl
InChIInChI=1S/C18H33P.C12H17NO3S.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)16-12-8-11(7-6-10(12)3)17(14,15)13(4)5;;;/h16-18H,1-15H2;3,6-9H,1-2,4-5H3;2*1H;/q;;;;+2/p-2
InChIKeyZJCRLJGEIALOPG-UHFFFAOYSA-L
MW707.75 g/mol
LogP9.27
Rot. Bonds8

About dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane

dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane (PubChem CID 91798454) has the molecular formula C30H50Cl2NO3PRuS and a molecular weight of 707.75 g/mol. Its IUPAC name is dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane.

Molecular Properties

Compound Namedichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane
PubChem CID91798454
Molecular FormulaC30H50Cl2NO3PRuS
Molecular Weight707.75 g/mol
Exact Mass707.17
IUPAC Namedichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1cc(S(=O)(=O)N(C)C)ccc1C=[Ru](Cl)Cl
InChIInChI=1S/C18H33P.C12H17NO3S.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)16-12-8-11(7-6-10(12)3)17(14,15)13(4)5;;;/h16-18H,1-15H2;3,6-9H,1-2,4-5H3;2*1H;/q;;;;+2/p-2
InChIKeyZJCRLJGEIALOPG-UHFFFAOYSA-L
XLogP9.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane?
The IUPAC name of dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane (CID 91798454) is dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane.
What is the SMILES notation for dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane?
The canonical SMILES for dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)Oc1cc(S(=O)(=O)N(C)C)ccc1C=[Ru](Cl)Cl.
What is the InChIKey of dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane?
The InChIKey is ZJCRLJGEIALOPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H33P.C12H17NO3S.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)16-12-8-11(7-6-10(12)3)17(14,15)13(4)5;;;/h16-18H,1-15H2;3,6-9H,1-2,4-5H3;2*1H;/q;;;;+2/p-2.
What are the key properties of dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane?
dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane has a molecular weight of 707.75 g/mol, XLogP of 9.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[4-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;tricyclohexylphosphane is sourced from PubChem (CID 91798454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).