CID 123920301

C7H12BFO5P+ — CID 123920301

IUPAC—
SMILES[B]C1OC(COCC)C(O[P+](=O)O)C1F
InChIInChI=1S/C7H11BFO5P/c1-2-12-3-4-6(14-15(10)11)5(9)7(8)13-4/h4-7H,2-3H2,1H3/p+1
InChIKeyWSQDHAAWCCNHCH-UHFFFAOYSA-O
MW236.95 g/mol
LogP0.29
Rot. Bonds5

About CID 123920301

CID 123920301 (PubChem CID 123920301) has the molecular formula C7H12BFO5P+ and a molecular weight of 236.95 g/mol.

Molecular Properties

Compound NameCID 123920301
PubChem CID123920301
Molecular FormulaC7H12BFO5P+
Molecular Weight236.95 g/mol
Exact Mass237.05
IUPAC Name—
SMILES[B]C1OC(COCC)C(O[P+](=O)O)C1F
InChIInChI=1S/C7H11BFO5P/c1-2-12-3-4-6(14-15(10)11)5(9)7(8)13-4/h4-7H,2-3H2,1H3/p+1
InChIKeyWSQDHAAWCCNHCH-UHFFFAOYSA-O
XLogP0.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.95
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 123920301?
The IUPAC name of CID 123920301 (CID 123920301) is not available.
What is the SMILES notation for CID 123920301?
The canonical SMILES for CID 123920301 is [B]C1OC(COCC)C(O[P+](=O)O)C1F.
What is the InChIKey of CID 123920301?
The InChIKey is WSQDHAAWCCNHCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11BFO5P/c1-2-12-3-4-6(14-15(10)11)5(9)7(8)13-4/h4-7H,2-3H2,1H3/p+1.
What are the key properties of CID 123920301?
CID 123920301 has a molecular weight of 236.95 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123920301 is sourced from PubChem (CID 123920301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).