[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium

C15H11F3NO2S2+ — CID 162572385

IUPAC[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium
SMILESO=Cc1ccccc1Sc1ccc(C(F)(F)F)cc1CN[S+]=O
InChIInChI=1S/C15H11F3NO2S2/c16-15(17,18)12-5-6-14(11(7-12)8-19-23-21)22-13-4-2-1-3-10(13)9-20/h1-7,9H,8H2,(H,19,21)/q+1
InChIKeyONYFQCZZPZQQMC-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.10
Rot. Bonds6

About [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium

[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium (PubChem CID 162572385) has the molecular formula C15H11F3NO2S2+ and a molecular weight of 358.39 g/mol. Its IUPAC name is [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium.

Molecular Properties

Compound Name[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium
PubChem CID162572385
Molecular FormulaC15H11F3NO2S2+
Molecular Weight358.39 g/mol
Exact Mass358.02
IUPAC Name[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium
SMILESO=Cc1ccccc1Sc1ccc(C(F)(F)F)cc1CN[S+]=O
InChIInChI=1S/C15H11F3NO2S2/c16-15(17,18)12-5-6-14(11(7-12)8-19-23-21)22-13-4-2-1-3-10(13)9-20/h1-7,9H,8H2,(H,19,21)/q+1
InChIKeyONYFQCZZPZQQMC-UHFFFAOYSA-N
XLogP4.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium?
The IUPAC name of [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium (CID 162572385) is [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium.
What is the SMILES notation for [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium?
The canonical SMILES for [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium is O=Cc1ccccc1Sc1ccc(C(F)(F)F)cc1CN[S+]=O.
What is the InChIKey of [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium?
The InChIKey is ONYFQCZZPZQQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3NO2S2/c16-15(17,18)12-5-6-14(11(7-12)8-19-23-21)22-13-4-2-1-3-10(13)9-20/h1-7,9H,8H2,(H,19,21)/q+1.
What are the key properties of [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium?
[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium has a molecular weight of 358.39 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methylamino]-oxosulfanium is sourced from PubChem (CID 162572385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).