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

C19H16F7NO3S — CID 118208092

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESO=S(=O)(c1ccc(F)cc1)[C@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C19H16F7NO3S/c20-14-5-7-15(8-6-14)31(29,30)16(9-10-27-11-16)12-1-3-13(4-2-12)17(28,18(21,22)23)19(24,25)26/h1-8,27-28H,9-11H2/t16-/m1/s1
InChIKeyOMYNIZMYRGKJIF-MRXNPFEDSA-N
MW471.39 g/mol
LogP3.80
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol (PubChem CID 118208092) has the molecular formula C19H16F7NO3S and a molecular weight of 471.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
PubChem CID118208092
Molecular FormulaC19H16F7NO3S
Molecular Weight471.39 g/mol
Exact Mass471.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
SMILESO=S(=O)(c1ccc(F)cc1)[C@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C19H16F7NO3S/c20-14-5-7-15(8-6-14)31(29,30)16(9-10-27-11-16)12-1-3-13(4-2-12)17(28,18(21,22)23)19(24,25)26/h1-8,27-28H,9-11H2/t16-/m1/s1
InChIKeyOMYNIZMYRGKJIF-MRXNPFEDSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol (CID 118208092) is 1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol is O=S(=O)(c1ccc(F)cc1)[C@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCNC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol?
The InChIKey is OMYNIZMYRGKJIF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16F7NO3S/c20-14-5-7-15(8-6-14)31(29,30)16(9-10-27-11-16)12-1-3-13(4-2-12)17(28,18(21,22)23)19(24,25)26/h1-8,27-28H,9-11H2/t16-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol has a molecular weight of 471.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 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-[4-[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 118208092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).