CID 134802173

C15H17F3N2O3S — CID 134802173

IUPAC—
SMILESC[S+](=O)([O-])N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C15H17F3N2O3S/c1-24(21,22)20-7-5-14(6-8-20)10-13(19-23-14)11-3-2-4-12(9-11)15(16,17)18/h2-4,9H,5-8,10H2,1H3
InChIKeyMQFCXIQANLFVKZ-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.84
Rot. Bonds2

About CID 134802173

CID 134802173 (PubChem CID 134802173) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol.

Molecular Properties

Compound NameCID 134802173
PubChem CID134802173
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C15H17F3N2O3S/c1-24(21,22)20-7-5-14(6-8-20)10-13(19-23-14)11-3-2-4-12(9-11)15(16,17)18/h2-4,9H,5-8,10H2,1H3
InChIKeyMQFCXIQANLFVKZ-UHFFFAOYSA-N
XLogP2.84
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.84
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 134802173?
The IUPAC name of CID 134802173 (CID 134802173) is not available.
What is the SMILES notation for CID 134802173?
The canonical SMILES for CID 134802173 is C[S+](=O)([O-])N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.
What is the InChIKey of CID 134802173?
The InChIKey is MQFCXIQANLFVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c1-24(21,22)20-7-5-14(6-8-20)10-13(19-23-14)11-3-2-4-12(9-11)15(16,17)18/h2-4,9H,5-8,10H2,1H3.
What are the key properties of CID 134802173?
CID 134802173 has a molecular weight of 362.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134802173 is sourced from PubChem (CID 134802173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).