1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol

C21H21F7O3S — CID 174987383

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol
SMILESCCCC(CC)(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21F7O3S/c1-3-13-18(4-2,32(30,31)17-11-9-16(22)10-12-17)14-5-7-15(8-6-14)19(29,20(23,24)25)21(26,27)28/h5-12,29H,3-4,13H2,1-2H3
InChIKeyZITUZGUYGWHDDX-UHFFFAOYSA-N
MW486.45 g/mol
LogP6.02
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol (PubChem CID 174987383) has the molecular formula C21H21F7O3S and a molecular weight of 486.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol
PubChem CID174987383
Molecular FormulaC21H21F7O3S
Molecular Weight486.45 g/mol
Exact Mass486.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol
SMILESCCCC(CC)(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21F7O3S/c1-3-13-18(4-2,32(30,31)17-11-9-16(22)10-12-17)14-5-7-15(8-6-14)19(29,20(23,24)25)21(26,27)28/h5-12,29H,3-4,13H2,1-2H3
InChIKeyZITUZGUYGWHDDX-UHFFFAOYSA-N
XLogP6.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol (CID 174987383) is 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol is CCCC(CC)(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol?
The InChIKey is ZITUZGUYGWHDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F7O3S/c1-3-13-18(4-2,32(30,31)17-11-9-16(22)10-12-17)14-5-7-15(8-6-14)19(29,20(23,24)25)21(26,27)28/h5-12,29H,3-4,13H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol has a molecular weight of 486.45 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonylhexan-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 174987383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).