[4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide

C15H14F3NO6S3 — CID 140753354

IUPAC[4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)Oc1ccc([S+]2CCOCC2)c2ccccc12
InChIInChI=1S/C15H14F3NO6S3/c16-15(17,18)27(20,21)19-28(22,23)25-13-5-6-14(26-9-7-24-8-10-26)12-4-2-1-3-11(12)13/h1-6H,7-10H2
InChIKeyAIFNPQRCQJZLPB-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.69
Rot. Bonds5

About [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide

[4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140753354) has the molecular formula C15H14F3NO6S3 and a molecular weight of 457.47 g/mol. Its IUPAC name is [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140753354
Molecular FormulaC15H14F3NO6S3
Molecular Weight457.47 g/mol
Exact Mass456.99
IUPAC Name[4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)Oc1ccc([S+]2CCOCC2)c2ccccc12
InChIInChI=1S/C15H14F3NO6S3/c16-15(17,18)27(20,21)19-28(22,23)25-13-5-6-14(26-9-7-24-8-10-26)12-4-2-1-3-11(12)13/h1-6H,7-10H2
InChIKeyAIFNPQRCQJZLPB-UHFFFAOYSA-N
XLogP2.69
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.69
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

4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium
CID 140916021
2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)
CID 161223212
2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753282
1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
CID 87649357
tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 161171662
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 159273557
[4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753231
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 158245047
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
CID 158930121
[4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753383

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide (CID 140753354) is [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)Oc1ccc([S+]2CCOCC2)c2ccccc12.
What is the InChIKey of [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is AIFNPQRCQJZLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO6S3/c16-15(17,18)27(20,21)19-28(22,23)25-13-5-6-14(26-9-7-24-8-10-26)12-4-2-1-3-11(12)13/h1-6H,7-10H2.
What are the key properties of [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?
[4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 457.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140753354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).