CID 134898620

C6H20F9N5O9OsS3-3 — CID 134898620

IUPAC—
SMILESN.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[CH2]C=C.[Os]
InChIInChI=1S/C3H5.3CHF3O3S.5H3N.Os/c1-3-2;3*2-1(3,4)8(5,6)7;;;;;;/h3H,1-2H2;3*(H,5,6,7);5*1H3;/p-3
InChIKeyTZWNKNDYKIILKP-UHFFFAOYSA-K
MW763.66 g/mol
LogP1.97
Rot. Bonds

About CID 134898620

CID 134898620 (PubChem CID 134898620) has the molecular formula C6H20F9N5O9OsS3-3 and a molecular weight of 763.66 g/mol.

Molecular Properties

Compound NameCID 134898620
PubChem CID134898620
Molecular FormulaC6H20F9N5O9OsS3-3
Molecular Weight763.66 g/mol
Exact Mass764.99
IUPAC Name—
SMILESN.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[CH2]C=C.[Os]
InChIInChI=1S/C3H5.3CHF3O3S.5H3N.Os/c1-3-2;3*2-1(3,4)8(5,6)7;;;;;;/h3H,1-2H2;3*(H,5,6,7);5*1H3;/p-3
InChIKeyTZWNKNDYKIILKP-UHFFFAOYSA-K
XLogP1.97
TPSA346.60 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.66
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 134898620 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134898620?
The IUPAC name of CID 134898620 (CID 134898620) is not available.
What is the SMILES notation for CID 134898620?
The canonical SMILES for CID 134898620 is N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[CH2]C=C.[Os].
What is the InChIKey of CID 134898620?
The InChIKey is TZWNKNDYKIILKP-UHFFFAOYSA-K. The full InChI is InChI=1S/C3H5.3CHF3O3S.5H3N.Os/c1-3-2;3*2-1(3,4)8(5,6)7;;;;;;/h3H,1-2H2;3*(H,5,6,7);5*1H3;/p-3.
What are the key properties of CID 134898620?
CID 134898620 has a molecular weight of 763.66 g/mol, XLogP of 1.97, 0 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134898620 is sourced from PubChem (CID 134898620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).