4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol

C22H21NO4S — CID 171916059

IUPAC4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol
SMILESO=S(=O)(c1ccccc1-c1ccc(O)cc1)N1CC[C@@H](Oc2ccccc2)C1
InChIInChI=1S/C22H21NO4S/c24-18-12-10-17(11-13-18)21-8-4-5-9-22(21)28(25,26)23-15-14-20(16-23)27-19-6-2-1-3-7-19/h1-13,20,24H,14-16H2/t20-/m1/s1
InChIKeyZTIMDSGJHOECAQ-HXUWFJFHSA-N
MW395.48 g/mol
LogP3.90
Rot. Bonds5

About 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol

4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol (PubChem CID 171916059) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol.

Molecular Properties

Compound Name4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol
PubChem CID171916059
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol
SMILESO=S(=O)(c1ccccc1-c1ccc(O)cc1)N1CC[C@@H](Oc2ccccc2)C1
InChIInChI=1S/C22H21NO4S/c24-18-12-10-17(11-13-18)21-8-4-5-9-22(21)28(25,26)23-15-14-20(16-23)27-19-6-2-1-3-7-19/h1-13,20,24H,14-16H2/t20-/m1/s1
InChIKeyZTIMDSGJHOECAQ-HXUWFJFHSA-N
XLogP3.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol?
The IUPAC name of 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol (CID 171916059) is 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol.
What is the SMILES notation for 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol?
The canonical SMILES for 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol is O=S(=O)(c1ccccc1-c1ccc(O)cc1)N1CC[C@@H](Oc2ccccc2)C1.
What is the InChIKey of 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol?
The InChIKey is ZTIMDSGJHOECAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21NO4S/c24-18-12-10-17(11-13-18)21-8-4-5-9-22(21)28(25,26)23-15-14-20(16-23)27-19-6-2-1-3-7-19/h1-13,20,24H,14-16H2/t20-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol?
4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol has a molecular weight of 395.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol is sourced from PubChem (CID 171916059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).