[4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide

C17H16F3NO6S3 — CID 140753327

IUPAC[4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=C(C[S+]1CCCC1)c1ccc(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H16F3NO6S3/c18-17(19,20)29(23,24)21-30(25,26)27-16-8-7-13(12-5-1-2-6-14(12)16)15(22)11-28-9-3-4-10-28/h1-2,5-8H,3-4,9-11H2
InChIKeyCUJZVQKOPRHTSF-UHFFFAOYSA-N
MW483.51 g/mol
LogP3.28
Rot. Bonds7

About [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide

[4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140753327) has the molecular formula C17H16F3NO6S3 and a molecular weight of 483.51 g/mol. Its IUPAC name is [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140753327
Molecular FormulaC17H16F3NO6S3
Molecular Weight483.51 g/mol
Exact Mass483.01
IUPAC Name[4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=C(C[S+]1CCCC1)c1ccc(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C17H16F3NO6S3/c18-17(19,20)29(23,24)21-30(25,26)27-16-8-7-13(12-5-1-2-6-14(12)16)15(22)11-28-9-3-4-10-28/h1-2,5-8H,3-4,9-11H2
InChIKeyCUJZVQKOPRHTSF-UHFFFAOYSA-N
XLogP3.28
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(1S)-1-methyl-3-propan-2-ylcyclopent-2-en-1-yl]acetyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 135076021
4-Formyl-1-naphthyl trifluoromethanesulfonate
CID 10990331
1-Acetyl-2-naphthalenyl 1,1,1-trifluoromethanesulfonate
CID 57782564
(8-Acetyltetralin-5-yl) trifluoromethanesulfonate
CID 58315951
[4-(Naphthalene-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 87083743
[2-(4-Methoxynaphthalen-1-yl)-2-oxoethyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87944156
[[2-(4-Methoxynaphthalen-1-yl)-2-oxoethyl]-dimethyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87944157
4,4,5,5,6,6-Hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethylsulfanium
CID 88550720
2-[(4,4,5,5,6,6-Hexafluoro-1,1,3,3-tetraoxo-1,3,2-dithiazinan-2-yl)-dimethyl-lambda4-sulfanyl]-1-(4-methoxynaphthalen-1-yl)ethanone
CID 88550723
Bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethylsulfanium
CID 88550740
[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-dimethylsulfanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 88551209
[2-(4-Methoxynaphthalen-1-yl)-2-oxoethyl]-dimethylsulfanium;trifluoromethanesulfonate
CID 88551246

Frequently Asked Questions

What is the IUPAC name of [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide (CID 140753327) is [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide is O=C(C[S+]1CCCC1)c1ccc(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c2ccccc12.
What is the InChIKey of [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is CUJZVQKOPRHTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO6S3/c18-17(19,20)29(23,24)21-30(25,26)27-16-8-7-13(12-5-1-2-6-14(12)16)15(22)11-28-9-3-4-10-28/h1-2,5-8H,3-4,9-11H2.
What are the key properties of [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?
[4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 483.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(thiolan-1-ium-1-yl)acetyl]naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140753327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).