(3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide

C19H14F3NO5S3 — CID 140753296

IUPAC(3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C19H14F3NO5S3/c20-19(21,22)30(24,25)23-31(26,27)28-15-8-7-13-18(14-15)29(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H
InChIKeyPTLFGERGKXTQDA-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.63
Rot. Bonds7

About (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide

(3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140753296) has the molecular formula C19H14F3NO5S3 and a molecular weight of 489.52 g/mol. Its IUPAC name is (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name(3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140753296
Molecular FormulaC19H14F3NO5S3
Molecular Weight489.52 g/mol
Exact Mass489.00
IUPAC Name(3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C19H14F3NO5S3/c20-19(21,22)30(24,25)23-31(26,27)28-15-8-7-13-18(14-15)29(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H
InChIKeyPTLFGERGKXTQDA-UHFFFAOYSA-N
XLogP4.63
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide (CID 140753296) is (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is PTLFGERGKXTQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5S3/c20-19(21,22)30(24,25)23-31(26,27)28-15-8-7-13-18(14-15)29(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14H.
What are the key properties of (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide?
(3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 489.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140753296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).