CID 134789191

C16H19F3N2O4S — CID 134789191

IUPAC—
SMILESO=C1OCCCN1C1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O4S/c17-16(18,19)12-3-1-4-14(11-12)26(23,24)20-8-5-13(6-9-20)21-7-2-10-25-15(21)22/h1,3-4,11,13H,2,5-10H2
InChIKeyYIQPBZNMLGGIHW-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.92
Rot. Bonds3

About CID 134789191

CID 134789191 (PubChem CID 134789191) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol.

Molecular Properties

Compound NameCID 134789191
PubChem CID134789191
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name—
SMILESO=C1OCCCN1C1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O4S/c17-16(18,19)12-3-1-4-14(11-12)26(23,24)20-8-5-13(6-9-20)21-7-2-10-25-15(21)22/h1,3-4,11,13H,2,5-10H2
InChIKeyYIQPBZNMLGGIHW-UHFFFAOYSA-N
XLogP2.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134789191?
The IUPAC name of CID 134789191 (CID 134789191) is not available.
What is the SMILES notation for CID 134789191?
The canonical SMILES for CID 134789191 is O=C1OCCCN1C1CCN([S+](=O)([O-])c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of CID 134789191?
The InChIKey is YIQPBZNMLGGIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c17-16(18,19)12-3-1-4-14(11-12)26(23,24)20-8-5-13(6-9-20)21-7-2-10-25-15(21)22/h1,3-4,11,13H,2,5-10H2.
What are the key properties of CID 134789191?
CID 134789191 has a molecular weight of 392.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789191 is sourced from PubChem (CID 134789191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).