CID 58534098

C18H16F3NO2S — CID 58534098

IUPAC—
SMILES[CH]Oc1ccc(SCC(=C)COc2ccc(C(F)(F)F)cn2)cc1C
InChIInChI=1S/C18H16F3NO2S/c1-12(11-25-15-5-6-16(23-3)13(2)8-15)10-24-17-7-4-14(9-22-17)18(19,20)21/h3-9H,1,10-11H2,2H3
InChIKeyQFTRNZGFNQUSCS-UHFFFAOYSA-N
MW367.39 g/mol
LogP5.18
Rot. Bonds7

About CID 58534098

CID 58534098 (PubChem CID 58534098) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol.

Molecular Properties

Compound NameCID 58534098
PubChem CID58534098
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Name—
SMILES[CH]Oc1ccc(SCC(=C)COc2ccc(C(F)(F)F)cn2)cc1C
InChIInChI=1S/C18H16F3NO2S/c1-12(11-25-15-5-6-16(23-3)13(2)8-15)10-24-17-7-4-14(9-22-17)18(19,20)21/h3-9H,1,10-11H2,2H3
InChIKeyQFTRNZGFNQUSCS-UHFFFAOYSA-N
XLogP5.18
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58534098?
The IUPAC name of CID 58534098 (CID 58534098) is not available.
What is the SMILES notation for CID 58534098?
The canonical SMILES for CID 58534098 is [CH]Oc1ccc(SCC(=C)COc2ccc(C(F)(F)F)cn2)cc1C.
What is the InChIKey of CID 58534098?
The InChIKey is QFTRNZGFNQUSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-12(11-25-15-5-6-16(23-3)13(2)8-15)10-24-17-7-4-14(9-22-17)18(19,20)21/h3-9H,1,10-11H2,2H3.
What are the key properties of CID 58534098?
CID 58534098 has a molecular weight of 367.39 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58534098 is sourced from PubChem (CID 58534098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).