CID 87994046

C19H33BF3O3PS+ — CID 87994046

IUPAC—
SMILESO=S(=O)(O[B][P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C19H33BF3O3PS/c21-19(22,23)28(24,25)26-20-27(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2/q+1
InChIKeyZUIQRGGCHVXCOK-UHFFFAOYSA-N
MW440.32 g/mol
LogP6.40
Rot. Bonds6

About CID 87994046

CID 87994046 (PubChem CID 87994046) has the molecular formula C19H33BF3O3PS+ and a molecular weight of 440.32 g/mol.

Molecular Properties

Compound NameCID 87994046
PubChem CID87994046
Molecular FormulaC19H33BF3O3PS+
Molecular Weight440.32 g/mol
Exact Mass440.19
IUPAC Name—
SMILESO=S(=O)(O[B][P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C19H33BF3O3PS/c21-19(22,23)28(24,25)26-20-27(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2/q+1
InChIKeyZUIQRGGCHVXCOK-UHFFFAOYSA-N
XLogP6.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87994046?
The IUPAC name of CID 87994046 (CID 87994046) is not available.
What is the SMILES notation for CID 87994046?
The canonical SMILES for CID 87994046 is O=S(=O)(O[B][P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C(F)(F)F.
What is the InChIKey of CID 87994046?
The InChIKey is ZUIQRGGCHVXCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BF3O3PS/c21-19(22,23)28(24,25)26-20-27(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-18H,1-15H2/q+1.
What are the key properties of CID 87994046?
CID 87994046 has a molecular weight of 440.32 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87994046 is sourced from PubChem (CID 87994046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).