(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol

C10H10F2N2O5S — CID 79031547

IUPAC(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CC[C@H](O)C2)c(F)cc1F
InChIInChI=1S/C10H10F2N2O5S/c11-7-3-8(12)10(4-9(7)14(16)17)20(18,19)13-2-1-6(15)5-13/h3-4,6,15H,1-2,5H2/t6-/m0/s1
InChIKeySJPKOYGOJPATGC-LURJTMIESA-N
MW308.26 g/mol
LogP0.63
Rot. Bonds3

About (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol

(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol (PubChem CID 79031547) has the molecular formula C10H10F2N2O5S and a molecular weight of 308.26 g/mol. Its IUPAC name is (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol
PubChem CID79031547
Molecular FormulaC10H10F2N2O5S
Molecular Weight308.26 g/mol
Exact Mass308.03
IUPAC Name(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CC[C@H](O)C2)c(F)cc1F
InChIInChI=1S/C10H10F2N2O5S/c11-7-3-8(12)10(4-9(7)14(16)17)20(18,19)13-2-1-6(15)5-13/h3-4,6,15H,1-2,5H2/t6-/m0/s1
InChIKeySJPKOYGOJPATGC-LURJTMIESA-N
XLogP0.63
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol
CID 63104765
(3R)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301816
1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672318
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
1-(2-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 62916775
1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one
CID 30052415
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
(3S)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031393
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
1-(4,5-difluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 91604099
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol
CID 43502869

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol (CID 79031547) is (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol is O=[N+]([O-])c1cc(S(=O)(=O)N2CC[C@H](O)C2)c(F)cc1F.
What is the InChIKey of (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is SJPKOYGOJPATGC-LURJTMIESA-N. The full InChI is InChI=1S/C10H10F2N2O5S/c11-7-3-8(12)10(4-9(7)14(16)17)20(18,19)13-2-1-6(15)5-13/h3-4,6,15H,1-2,5H2/t6-/m0/s1.
What are the key properties of (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol?
(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 308.26 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 79031547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).