trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol

C20H17F7O4S — CID 138805968

IUPACtrans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC[C@@H](O)C1
InChIInChI=1S/C20H17F7O4S/c21-14-5-7-16(8-6-14)32(30,31)17(10-9-15(28)11-17)12-1-3-13(4-2-12)18(29,19(22,23)24)20(25,26)27/h1-8,15,28-29H,9-11H2/t15-,17+/m1/s1
InChIKeyCKROEYDCOBETOF-WBVHZDCISA-N
MW486.41 g/mol
LogP4.35
Rot. Bonds4

About trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol

trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol (PubChem CID 138805968) has the molecular formula C20H17F7O4S and a molecular weight of 486.41 g/mol. Its IUPAC name is trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol
PubChem CID138805968
Molecular FormulaC20H17F7O4S
Molecular Weight486.41 g/mol
Exact Mass486.07
IUPAC Nametrans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC[C@@H](O)C1
InChIInChI=1S/C20H17F7O4S/c21-14-5-7-16(8-6-14)32(30,31)17(10-9-15(28)11-17)12-1-3-13(4-2-12)18(29,19(22,23)24)20(25,26)27/h1-8,15,28-29H,9-11H2/t15-,17+/m1/s1
InChIKeyCKROEYDCOBETOF-WBVHZDCISA-N
XLogP4.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol?
The IUPAC name of trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol (CID 138805968) is trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol is O=S(=O)(c1ccc(F)cc1)[C@@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC[C@@H](O)C1.
What is the InChIKey of trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol?
The InChIKey is CKROEYDCOBETOF-WBVHZDCISA-N. The full InChI is InChI=1S/C20H17F7O4S/c21-14-5-7-16(8-6-14)32(30,31)17(10-9-15(28)11-17)12-1-3-13(4-2-12)18(29,19(22,23)24)20(25,26)27/h1-8,15,28-29H,9-11H2/t15-,17+/m1/s1.
What are the key properties of trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol?
trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol has a molecular weight of 486.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-ol is sourced from PubChem (CID 138805968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).