(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol

C11H13F2NO3S — CID 113239909

IUPAC(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1N1CC[C@H](O)C1)C(F)F
InChIInChI=1S/C11H13F2NO3S/c12-11(13)18(16,17)10-4-2-1-3-9(10)14-6-5-8(15)7-14/h1-4,8,11,15H,5-7H2/t8-/m0/s1
InChIKeyCHRLEKKHSSFNOB-QMMMGPOBSA-N
MW277.29 g/mol
LogP1.25
Rot. Bonds3

About (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol

(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol (PubChem CID 113239909) has the molecular formula C11H13F2NO3S and a molecular weight of 277.29 g/mol. Its IUPAC name is (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
PubChem CID113239909
Molecular FormulaC11H13F2NO3S
Molecular Weight277.29 g/mol
Exact Mass277.06
IUPAC Name(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1N1CC[C@H](O)C1)C(F)F
InChIInChI=1S/C11H13F2NO3S/c12-11(13)18(16,17)10-4-2-1-3-9(10)14-6-5-8(15)7-14/h1-4,8,11,15H,5-7H2/t8-/m0/s1
InChIKeyCHRLEKKHSSFNOB-QMMMGPOBSA-N
XLogP1.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113238022
1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpiperidin-4-ol
CID 114680750
1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 55132124
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde
CID 62663099
N-cyclopropyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]benzenesulfonamide
CID 104892772
methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
CID 133275055
methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate
CID 133326717
4-[2-(difluoromethylsulfonyl)phenyl]morpholine
CID 133282213
2-[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanol
CID 61150558
1-[2-(difluoromethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
CID 103577764
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid
CID 43455346
4-methyl-1-(2-methylsulfonylphenyl)piperidin-3-ol
CID 103896232

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol (CID 113239909) is (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol is O=S(=O)(c1ccccc1N1CC[C@H](O)C1)C(F)F.
What is the InChIKey of (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol?
The InChIKey is CHRLEKKHSSFNOB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13F2NO3S/c12-11(13)18(16,17)10-4-2-1-3-9(10)14-6-5-8(15)7-14/h1-4,8,11,15H,5-7H2/t8-/m0/s1.
What are the key properties of (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol?
(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol has a molecular weight of 277.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 113239909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).