CID 161280820

C3H6BF2O8P2 — CID 161280820

IUPAC—
SMILESO=C(O)C(F)(F)C(P(=O)(O)O)P(=O)(O)O.[B]
InChIInChI=1S/C3H6F2O8P2.B/c4-3(5,1(6)7)2(14(8,9)10)15(11,12)13;/h2H,(H,6,7)(H2,8,9,10)(H2,11,12,13);
InChIKeyWMLDLUJYBMQLFQ-UHFFFAOYSA-N
MW280.83 g/mol
LogP-0.99
Rot. Bonds4

About CID 161280820

CID 161280820 (PubChem CID 161280820) has the molecular formula C3H6BF2O8P2 and a molecular weight of 280.83 g/mol.

Molecular Properties

Compound NameCID 161280820
PubChem CID161280820
Molecular FormulaC3H6BF2O8P2
Molecular Weight280.83 g/mol
Exact Mass280.96
IUPAC Name—
SMILESO=C(O)C(F)(F)C(P(=O)(O)O)P(=O)(O)O.[B]
InChIInChI=1S/C3H6F2O8P2.B/c4-3(5,1(6)7)2(14(8,9)10)15(11,12)13;/h2H,(H,6,7)(H2,8,9,10)(H2,11,12,13);
InChIKeyWMLDLUJYBMQLFQ-UHFFFAOYSA-N
XLogP-0.99
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.83
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161280820?
The IUPAC name of CID 161280820 (CID 161280820) is not available.
What is the SMILES notation for CID 161280820?
The canonical SMILES for CID 161280820 is O=C(O)C(F)(F)C(P(=O)(O)O)P(=O)(O)O.[B].
What is the InChIKey of CID 161280820?
The InChIKey is WMLDLUJYBMQLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F2O8P2.B/c4-3(5,1(6)7)2(14(8,9)10)15(11,12)13;/h2H,(H,6,7)(H2,8,9,10)(H2,11,12,13);.
What are the key properties of CID 161280820?
CID 161280820 has a molecular weight of 280.83 g/mol, XLogP of -0.99, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161280820 is sourced from PubChem (CID 161280820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).