1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one

C21H21F6O4S+ — CID 140916025

IUPAC1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one
SMILESCOCOC(COc1ccc([S+]2CCC(=O)CC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21F6O4S/c1-29-13-31-19(20(22,23)24,21(25,26)27)12-30-17-6-7-18(16-5-3-2-4-15(16)17)32-10-8-14(28)9-11-32/h2-7H,8-13H2,1H3/q+1
InChIKeyBMNVCDCWWXCBJC-UHFFFAOYSA-N
MW483.45 g/mol
LogP5.04
Rot. Bonds7

About 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one

1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one (PubChem CID 140916025) has the molecular formula C21H21F6O4S+ and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one.

Molecular Properties

Compound Name1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one
PubChem CID140916025
Molecular FormulaC21H21F6O4S+
Molecular Weight483.45 g/mol
Exact Mass483.11
IUPAC Name1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one
SMILESCOCOC(COc1ccc([S+]2CCC(=O)CC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21F6O4S/c1-29-13-31-19(20(22,23)24,21(25,26)27)12-30-17-6-7-18(16-5-3-2-4-15(16)17)32-10-8-14(28)9-11-32/h2-7H,8-13H2,1H3/q+1
InChIKeyBMNVCDCWWXCBJC-UHFFFAOYSA-N
XLogP5.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
(2S,3R,4S,5R)-2-(4-propylsulfanylnaphthalen-1-yl)oxyoxane-3,4,5-triol
CID 44434407
(2S,3R,4S,5R)-2-(5-propylsulfanylnaphthalen-1-yl)oxyoxane-3,4,5-triol
CID 44434408
(2S,3R,4S,5R)-2-(8-propylsulfanylnaphthalen-1-yl)oxyoxane-3,4,5-triol
CID 44434409
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863794
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863804
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane
CID 21954504
Methyl [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonate
CID 21954506
Butyl [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] carbonate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 21954508
1-[4-(Methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21954510
1-[4-(1-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21954512

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one?
The IUPAC name of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one (CID 140916025) is 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one.
What is the SMILES notation for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one?
The canonical SMILES for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one is COCOC(COc1ccc([S+]2CCC(=O)CC2)c2ccccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one?
The InChIKey is BMNVCDCWWXCBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6O4S/c1-29-13-31-19(20(22,23)24,21(25,26)27)12-30-17-6-7-18(16-5-3-2-4-15(16)17)32-10-8-14(28)9-11-32/h2-7H,8-13H2,1H3/q+1.
What are the key properties of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one?
1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one has a molecular weight of 483.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium-4-one is sourced from PubChem (CID 140916025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).