CID 134884897

C22H26CoNO3SSi — CID 134884897

IUPAC—
SMILESCc1ccc(S(=O)(=O)N2CCC3=C([Si](C)(C)C)C(=O)C=C32)cc1.[CH]1C=CC=C1.[Co]
InChIInChI=1S/C17H21NO3SSi.C5H5.Co/c1-12-5-7-13(8-6-12)22(20,21)18-10-9-14-15(18)11-16(19)17(14)23(2,3)4;1-2-4-5-3-1;/h5-8,11H,9-10H2,1-4H3;1-5H;
InChIKeyAWBLJIPDZWZSLU-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.34
Rot. Bonds3

About CID 134884897

CID 134884897 (PubChem CID 134884897) has the molecular formula C22H26CoNO3SSi and a molecular weight of 471.54 g/mol.

Molecular Properties

Compound NameCID 134884897
PubChem CID134884897
Molecular FormulaC22H26CoNO3SSi
Molecular Weight471.54 g/mol
Exact Mass471.07
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)N2CCC3=C([Si](C)(C)C)C(=O)C=C32)cc1.[CH]1C=CC=C1.[Co]
InChIInChI=1S/C17H21NO3SSi.C5H5.Co/c1-12-5-7-13(8-6-12)22(20,21)18-10-9-14-15(18)11-16(19)17(14)23(2,3)4;1-2-4-5-3-1;/h5-8,11H,9-10H2,1-4H3;1-5H;
InChIKeyAWBLJIPDZWZSLU-UHFFFAOYSA-N
XLogP4.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134884897?
The IUPAC name of CID 134884897 (CID 134884897) is not available.
What is the SMILES notation for CID 134884897?
The canonical SMILES for CID 134884897 is Cc1ccc(S(=O)(=O)N2CCC3=C([Si](C)(C)C)C(=O)C=C32)cc1.[CH]1C=CC=C1.[Co].
What is the InChIKey of CID 134884897?
The InChIKey is AWBLJIPDZWZSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3SSi.C5H5.Co/c1-12-5-7-13(8-6-12)22(20,21)18-10-9-14-15(18)11-16(19)17(14)23(2,3)4;1-2-4-5-3-1;/h5-8,11H,9-10H2,1-4H3;1-5H;.
What are the key properties of CID 134884897?
CID 134884897 has a molecular weight of 471.54 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134884897 is sourced from PubChem (CID 134884897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).