2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide

C21H26F3NO8S3 — CID 140753282

IUPAC2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCOCCOc1cccc2c(OCCOS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc([S+]3CCCCC3)c12
InChIInChI=1S/C21H26F3NO8S3/c1-30-10-11-32-18-7-5-6-16-17(8-9-19(20(16)18)34-14-3-2-4-15-34)31-12-13-33-36(28,29)25-35(26,27)21(22,23)24/h5-9H,2-4,10-15H2,1H3
InChIKeyFGMBPOGRZDRZIL-UHFFFAOYSA-N
MW573.63 g/mol
LogP3.89
Rot. Bonds12

About 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide

2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140753282) has the molecular formula C21H26F3NO8S3 and a molecular weight of 573.63 g/mol. Its IUPAC name is 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140753282
Molecular FormulaC21H26F3NO8S3
Molecular Weight573.63 g/mol
Exact Mass573.08
IUPAC Name2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCOCCOc1cccc2c(OCCOS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc([S+]3CCCCC3)c12
InChIInChI=1S/C21H26F3NO8S3/c1-30-10-11-32-18-7-5-6-16-17(8-9-19(20(16)18)34-14-3-2-4-15-34)31-12-13-33-36(28,29)25-35(26,27)21(22,23)24/h5-9H,2-4,10-15H2,1H3
InChIKeyFGMBPOGRZDRZIL-UHFFFAOYSA-N
XLogP3.89
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium
CID 88887301
1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167552056
[4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753354
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium
CID 140816164
hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159088202
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159979413
1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium
CID 58100596
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;thiolane
CID 162541378
1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
CID 87649357

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide (CID 140753282) is 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide is COCCOc1cccc2c(OCCOS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc([S+]3CCCCC3)c12.
What is the InChIKey of 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is FGMBPOGRZDRZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO8S3/c1-30-10-11-32-18-7-5-6-16-17(8-9-19(20(16)18)34-14-3-2-4-15-34)31-12-13-33-36(28,29)25-35(26,27)21(22,23)24/h5-9H,2-4,10-15H2,1H3.
What are the key properties of 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide?
2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 573.63 g/mol, XLogP of 3.89, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140753282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).