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

C26H18F12O4S — CID 165169516

IUPAC1,1,1,3,3,3-hexafluoro-2-[[4-[2-phenyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanylphenoxy]methyl]propan-2-ol
SMILESOC(COc1ccc(Sc2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2-c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H18F12O4S/c27-23(28,29)21(39,24(30,31)32)13-41-16-6-9-18(10-7-16)43-20-11-8-17(12-19(20)15-4-2-1-3-5-15)42-14-22(40,25(33,34)35)26(36,37)38/h1-12,39-40H,13-14H2
InChIKeyXAPBOAJWDMKATH-UHFFFAOYSA-N
MW654.47 g/mol
LogP7.97
Rot. Bonds9

About 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

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 (PubChem CID 165169516) has the molecular formula C26H18F12O4S and a molecular weight of 654.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[4-[2-phenyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanylphenoxy]methyl]propan-2-ol
PubChem CID165169516
Molecular FormulaC26H18F12O4S
Molecular Weight654.47 g/mol
Exact Mass654.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[4-[2-phenyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanylphenoxy]methyl]propan-2-ol
SMILESOC(COc1ccc(Sc2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2-c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H18F12O4S/c27-23(28,29)21(39,24(30,31)32)13-41-16-6-9-18(10-7-16)43-20-11-8-17(12-19(20)15-4-2-1-3-5-15)42-14-22(40,25(33,34)35)26(36,37)38/h1-12,39-40H,13-14H2
InChIKeyXAPBOAJWDMKATH-UHFFFAOYSA-N
XLogP7.97
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.47
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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
[4-[4-[5-(1-hydroxyethoxy)-2-[4-(1-hydroxyethoxy)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139748100
[[2-[4-[5-methoxy-2-[2-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethylidene]oxidanium hexafluorophosphate
CID 139989925
diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916015
[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
1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol
CID 140915978
1-bromo-2-[4-(2,2,2-trifluoroethoxy)phenyl]benzene
CID 166449861
[2-fluoro-6-[4-[5-methoxy-2-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]phenyl]sulfanylphenyl]-phenylmethanone
CID 139989888
[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
1,1,2-trifluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
CID 162423152
3-[(4-phenylphenoxy)methyl]pentan-3-ol
CID 114496033
4-ethoxy-1-iodo-2-phenylbenzene
CID 156900261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC(COc1ccc(Sc2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2-c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XAPBOAJWDMKATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F12O4S/c27-23(28,29)21(39,24(30,31)32)13-41-16-6-9-18(10-7-16)43-20-11-8-17(12-19(20)15-4-2-1-3-5-15)42-14-22(40,25(33,34)35)26(36,37)38/h1-12,39-40H,13-14H2.
What are the key properties of 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?
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 has a molecular weight of 654.47 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165169516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).