CID 51003843

C16H16F3O3SU+3 — CID 51003843

IUPAC—
SMILESO=S(=O)(O)C(F)(F)F.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[U+3]
InChIInChI=1S/3C5H5.CHF3O3S.U/c3*1-2-4-5-3-1;2-1(3,4)8(5,6)7;/h3*1-5H;(H,5,6,7);/q;;;;+3
InChIKeyGMOXDTSAPJXHOP-UHFFFAOYSA-N
MW583.39 g/mol
LogP3.46
Rot. Bonds

About CID 51003843

CID 51003843 (PubChem CID 51003843) has the molecular formula C16H16F3O3SU+3 and a molecular weight of 583.39 g/mol.

Molecular Properties

Compound NameCID 51003843
PubChem CID51003843
Molecular FormulaC16H16F3O3SU+3
Molecular Weight583.39 g/mol
Exact Mass583.13
IUPAC Name—
SMILESO=S(=O)(O)C(F)(F)F.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[U+3]
InChIInChI=1S/3C5H5.CHF3O3S.U/c3*1-2-4-5-3-1;2-1(3,4)8(5,6)7;/h3*1-5H;(H,5,6,7);/q;;;;+3
InChIKeyGMOXDTSAPJXHOP-UHFFFAOYSA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 51003843?
The IUPAC name of CID 51003843 (CID 51003843) is not available.
What is the SMILES notation for CID 51003843?
The canonical SMILES for CID 51003843 is O=S(=O)(O)C(F)(F)F.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[U+3].
What is the InChIKey of CID 51003843?
The InChIKey is GMOXDTSAPJXHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H5.CHF3O3S.U/c3*1-2-4-5-3-1;2-1(3,4)8(5,6)7;/h3*1-5H;(H,5,6,7);/q;;;;+3.
What are the key properties of CID 51003843?
CID 51003843 has a molecular weight of 583.39 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 51003843 is sourced from PubChem (CID 51003843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).