1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol

C19H19F6O2S+ — CID 140915999

IUPAC1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol
SMILESOC(COc1ccc([S+]2CCCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H19F6O2S/c20-18(21,22)17(26,19(23,24)25)12-27-15-8-9-16(28-10-4-1-5-11-28)14-7-3-2-6-13(14)15/h2-3,6-9,26H,1,4-5,10-12H2/q+1
InChIKeyTWRSKLAGYGZSOJ-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.24
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol (PubChem CID 140915999) has the molecular formula C19H19F6O2S+ and a molecular weight of 425.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol
PubChem CID140915999
Molecular FormulaC19H19F6O2S+
Molecular Weight425.41 g/mol
Exact Mass425.10
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol
SMILESOC(COc1ccc([S+]2CCCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H19F6O2S/c20-18(21,22)17(26,19(23,24)25)12-27-15-8-9-16(28-10-4-1-5-11-28)14-7-3-2-6-13(14)15/h2-3,6-9,26H,1,4-5,10-12H2/q+1
InChIKeyTWRSKLAGYGZSOJ-UHFFFAOYSA-N
XLogP5.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

{7-[4-(4-Fluoro-2-trifluoromethyl-benzyloxy)-benzylsulfanyl]-indan-4-yloxy}-acetic acid
CID 22280047
{7-[2-(4-Trifluoromethyl-benzyloxy)-benzylsulfanyl]-indan-4-yloxy}-acetic Acid
CID 22280178
2-(7-(2-(4-(trifluoromethyl)benzyloxy)-5-fluorobenzylthio)-2,3-dihydro-1H-inden-4-yloxy)acetic acid
CID 23628247
2-(7-(2-(4-(trifluoromethyl)benzyloxy)-4-fluorobenzylthio)-2,3-dihydro-1H-inden-4-yloxy)acetic acid
CID 44432125
2-(7-(2-(4-(trifluoromethyl)benzyloxy)-3-fluorobenzylthio)-2,3-dihydro-1H-inden-4-yloxy)acetic acid
CID 44432126
2-(7-(2-(4-(trifluoromethyl)benzyloxy)-6-fluorobenzylthio)-2,3-dihydro-1H-inden-4-yloxy)acetic acid
CID 44432127
5-(Difluoromethyl)-6-(3,5-difluorophenoxy)-4-hydroxythiochromane 1,1-dioxide
CID 121269926
1-Methoxy-4-(4-methoxyphenyl)sulfanyl-naphthalene
CID 16226418
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
1,1,2,2,3,3,4,4-Octafluoro-5-methoxy-8-methylsulfanylnaphthalene
CID 168341490
2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic Acid
CID 10163853

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol (CID 140915999) is 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol is OC(COc1ccc([S+]2CCCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol?
The InChIKey is TWRSKLAGYGZSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6O2S/c20-18(21,22)17(26,19(23,24)25)12-27-15-8-9-16(28-10-4-1-5-11-28)14-7-3-2-6-13(14)15/h2-3,6-9,26H,1,4-5,10-12H2/q+1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol has a molecular weight of 425.41 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxymethyl]propan-2-ol is sourced from PubChem (CID 140915999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).