[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium

C30H21F18O6S+ — CID 165169521

IUPAC[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium
SMILESOC(COc1ccc(-c2c(OCC(O)(C(F)(F)F)C(F)(F)F)cccc2[SH+]c2cccc(OCC(O)(C(F)(F)F)C(F)(F)F)c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H20F18O6S/c31-25(32,33)22(49,26(34,35)36)12-52-16-9-7-15(8-10-16)21-19(54-14-24(51,29(43,44)45)30(46,47)48)5-2-6-20(21)55-18-4-1-3-17(11-18)53-13-23(50,27(37,38)39)28(40,41)42/h1-11,49-51H,12-14H2/p+1
InChIKeyLMHROCCWCWHZPN-UHFFFAOYSA-O
MW851.52 g/mol
LogP8.29
Rot. Bonds12

About [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium

[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium (PubChem CID 165169521) has the molecular formula C30H21F18O6S+ and a molecular weight of 851.52 g/mol. Its IUPAC name is [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium.

Molecular Properties

Compound Name[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium
PubChem CID165169521
Molecular FormulaC30H21F18O6S+
Molecular Weight851.52 g/mol
Exact Mass851.08
IUPAC Name[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium
SMILESOC(COc1ccc(-c2c(OCC(O)(C(F)(F)F)C(F)(F)F)cccc2[SH+]c2cccc(OCC(O)(C(F)(F)F)C(F)(F)F)c2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H20F18O6S/c31-25(32,33)22(49,26(34,35)36)12-52-16-9-7-15(8-10-16)21-19(54-14-24(51,29(43,44)45)30(46,47)48)5-2-6-20(21)55-18-4-1-3-17(11-18)53-13-23(50,27(37,38)39)28(40,41)42/h1-11,49-51H,12-14H2/p+1
InChIKeyLMHROCCWCWHZPN-UHFFFAOYSA-O
XLogP8.29
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.52
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium with MolForge

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Related Compounds

2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 165169524
1,1,1,3,3,3-hexafluoro-2-[[4-[2-phenyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanylphenoxy]methyl]propan-2-ol
CID 165169516
diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916015
1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol
CID 140915978
2-methyl-6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
CID 142266365
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline
CID 91941222
(Z)-1-[3-(2,2-dimethylpropoxy)phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22963052
3-(4-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-amine
CID 154866240
[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
2-[[3-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339736
3-(2,2,2-trifluoroethoxymethoxy)phenol
CID 106705299
4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol
CID 54382893

Frequently Asked Questions

What is the IUPAC name of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium?
The IUPAC name of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium (CID 165169521) is [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium.
What is the SMILES notation for [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium?
The canonical SMILES for [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium is OC(COc1ccc(-c2c(OCC(O)(C(F)(F)F)C(F)(F)F)cccc2[SH+]c2cccc(OCC(O)(C(F)(F)F)C(F)(F)F)c2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium?
The InChIKey is LMHROCCWCWHZPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H20F18O6S/c31-25(32,33)22(49,26(34,35)36)12-52-16-9-7-15(8-10-16)21-19(54-14-24(51,29(43,44)45)30(46,47)48)5-2-6-20(21)55-18-4-1-3-17(11-18)53-13-23(50,27(37,38)39)28(40,41)42/h1-11,49-51H,12-14H2/p+1.
What are the key properties of [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium?
[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium has a molecular weight of 851.52 g/mol, XLogP of 8.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium is sourced from PubChem (CID 165169521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).