(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol

C12H16FNO5S — CID 79031393

IUPAC(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cc(F)c(S(=O)(=O)N2CC[C@H](O)C2)cc1OC
InChIInChI=1S/C12H16FNO5S/c1-18-10-5-9(13)12(6-11(10)19-2)20(16,17)14-4-3-8(15)7-14/h5-6,8,15H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyDBOCUSLFBUXGMN-QMMMGPOBSA-N
MW305.33 g/mol
LogP0.60
Rot. Bonds4

About (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol

(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 79031393) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
PubChem CID79031393
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cc(F)c(S(=O)(=O)N2CC[C@H](O)C2)cc1OC
InChIInChI=1S/C12H16FNO5S/c1-18-10-5-9(13)12(6-11(10)19-2)20(16,17)14-4-3-8(15)7-14/h5-6,8,15H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyDBOCUSLFBUXGMN-QMMMGPOBSA-N
XLogP0.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperidin-3-ol
CID 43502996
1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane
CID 5305602
(2S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperidin-4-ol
CID 99779452
(2R,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperidin-4-ol
CID 99779451
1-(4,5-difluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 91604099
(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 107212054
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 79031547
1-(5-amino-3-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79896400
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 65020834
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol (CID 79031393) is (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol is COc1cc(F)c(S(=O)(=O)N2CC[C@H](O)C2)cc1OC.
What is the InChIKey of (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is DBOCUSLFBUXGMN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-18-10-5-9(13)12(6-11(10)19-2)20(16,17)14-4-3-8(15)7-14/h5-6,8,15H,3-4,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol?
(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 305.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 79031393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).