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

C17H19F6O4S+ — CID 140915950

IUPAC1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one
SMILESCOCOC(COc1ccc([S+]2CCC(=O)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H19F6O4S/c1-25-11-27-15(16(18,19)20,17(21,22)23)10-26-13-2-4-14(5-3-13)28-8-6-12(24)7-9-28/h2-5H,6-11H2,1H3/q+1
InChIKeyCTQMSZJWTBLQMT-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.89
Rot. Bonds7

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

1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one (PubChem CID 140915950) has the molecular formula C17H19F6O4S+ and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one.

Molecular Properties

Compound Name1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one
PubChem CID140915950
Molecular FormulaC17H19F6O4S+
Molecular Weight433.39 g/mol
Exact Mass433.09
IUPAC Name1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one
SMILESCOCOC(COc1ccc([S+]2CCC(=O)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H19F6O4S/c1-25-11-27-15(16(18,19)20,17(21,22)23)10-26-13-2-4-14(5-3-13)28-8-6-12(24)7-9-28/h2-5H,6-11H2,1H3/q+1
InChIKeyCTQMSZJWTBLQMT-UHFFFAOYSA-N
XLogP3.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.89
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'}

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol
CID 140915978
[4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916010
4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium
CID 140916021
1-[4-(2-methoxyethoxy)phenyl]thian-1-ium
CID 140802462
1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone
CID 160837872
1,1,3,3,3-pentafluoro-2-[4-[3-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenoxathiin-10-ium-10-yl]phenoxy]propane-1-sulfonic acid
CID 140846962
tert-butyl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080183
1,4-bis(methoxymethoxy)benzene
CID 542643
tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 59080202
1-(methoxymethoxy)-4-(trifluoromethyl)benzene
CID 11009076
[2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
CID 163920338
1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium
CID 59524606

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one?
The IUPAC name of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one (CID 140915950) is 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one.
What is the SMILES notation for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one?
The canonical SMILES for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one is COCOC(COc1ccc([S+]2CCC(=O)CC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one?
The InChIKey is CTQMSZJWTBLQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6O4S/c1-25-11-27-15(16(18,19)20,17(21,22)23)10-26-13-2-4-14(5-3-13)28-8-6-12(24)7-9-28/h2-5H,6-11H2,1H3/q+1.
What are the key properties of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one?
1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one has a molecular weight of 433.39 g/mol, XLogP of 3.89, 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]phenyl]thian-1-ium-4-one is sourced from PubChem (CID 140915950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).