CID 157176606

C5H14F4I3Na3O11S2 — CID 157176606

IUPAC—
SMILESCO.I.II.O=C(O)CF.O=C(O)CF.O=S(=O)(O)F.O=S(=O)([O-])F.[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C2H3FO2.CH4O.2FHO3S.I2.HI.3Na.2H/c2*3-1-2(4)5;1-2;2*1-5(2,3)4;1-2;;;;;;/h2*1H2,(H,4,5);2H,1H3;2*(H,2,3,4);;1H;;;;;/q;;;;;;;3*+1;2*-1/p-1
InChIKeyZLQNEZKVISTBEJ-UHFFFAOYSA-M
MW839.96 g/mol
LogP-7.51
Rot. Bonds2

About CID 157176606

CID 157176606 (PubChem CID 157176606) has the molecular formula C5H14F4I3Na3O11S2 and a molecular weight of 839.96 g/mol.

Molecular Properties

Compound NameCID 157176606
PubChem CID157176606
Molecular FormulaC5H14F4I3Na3O11S2
Molecular Weight839.96 g/mol
Exact Mass839.67
IUPAC Name—
SMILESCO.I.II.O=C(O)CF.O=C(O)CF.O=S(=O)(O)F.O=S(=O)([O-])F.[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C2H3FO2.CH4O.2FHO3S.I2.HI.3Na.2H/c2*3-1-2(4)5;1-2;2*1-5(2,3)4;1-2;;;;;;/h2*1H2,(H,4,5);2H,1H3;2*(H,2,3,4);;1H;;;;;/q;;;;;;;3*+1;2*-1/p-1
InChIKeyZLQNEZKVISTBEJ-UHFFFAOYSA-M
XLogP-7.51
TPSA206.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500839.96
LogP ≤ 5-7.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157176606?
The IUPAC name of CID 157176606 (CID 157176606) is not available.
What is the SMILES notation for CID 157176606?
The canonical SMILES for CID 157176606 is CO.I.II.O=C(O)CF.O=C(O)CF.O=S(=O)(O)F.O=S(=O)([O-])F.[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of CID 157176606?
The InChIKey is ZLQNEZKVISTBEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C2H3FO2.CH4O.2FHO3S.I2.HI.3Na.2H/c2*3-1-2(4)5;1-2;2*1-5(2,3)4;1-2;;;;;;/h2*1H2,(H,4,5);2H,1H3;2*(H,2,3,4);;1H;;;;;/q;;;;;;;3*+1;2*-1/p-1.
What are the key properties of CID 157176606?
CID 157176606 has a molecular weight of 839.96 g/mol, XLogP of -7.51, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157176606 is sourced from PubChem (CID 157176606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).