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

C22H25F6O4S+ — CID 140915987

IUPAC1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol
SMILESCOCCOc1ccc([S+]2CCC(OCC(O)(C(F)(F)F)C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C22H25F6O4S/c1-30-10-11-31-18-6-7-19(17-5-3-2-4-16(17)18)33-12-8-15(9-13-33)32-14-20(29,21(23,24)25)22(26,27)28/h2-7,15,29H,8-14H2,1H3/q+1
InChIKeyLCTCAFBOCHNDRS-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.88
Rot. Bonds8

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

1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol (PubChem CID 140915987) has the molecular formula C22H25F6O4S+ and a molecular weight of 499.49 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol
PubChem CID140915987
Molecular FormulaC22H25F6O4S+
Molecular Weight499.49 g/mol
Exact Mass499.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol
SMILESCOCCOc1ccc([S+]2CCC(OCC(O)(C(F)(F)F)C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C22H25F6O4S/c1-30-10-11-31-18-6-7-19(17-5-3-2-4-16(17)18)33-12-8-15(9-13-33)32-14-20(29,21(23,24)25)22(26,27)28/h2-7,15,29H,8-14H2,1H3/q+1
InChIKeyLCTCAFBOCHNDRS-UHFFFAOYSA-N
XLogP4.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(Difluoromethyl)-6-(3,5-difluorophenoxy)-4-hydroxythiochromane 1,1-dioxide
CID 121269926
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
2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10005111
2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic Acid
CID 10163853
1-[6-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350168
1-[7-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
1-(4-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863684
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863794

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol (CID 140915987) is 1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol is COCCOc1ccc([S+]2CCC(OCC(O)(C(F)(F)F)C(F)(F)F)CC2)c2ccccc12.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol?
The InChIKey is LCTCAFBOCHNDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6O4S/c1-30-10-11-31-18-6-7-19(17-5-3-2-4-16(17)18)33-12-8-15(9-13-33)32-14-20(29,21(23,24)25)22(26,27)28/h2-7,15,29H,8-14H2,1H3/q+1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol has a molecular weight of 499.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium-4-yl]oxymethyl]propan-2-ol is sourced from PubChem (CID 140915987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).