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

C9H8F2N2O5S — CID 63104765

IUPAC1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CC(O)C2)c(F)cc1F
InChIInChI=1S/C9H8F2N2O5S/c10-6-1-7(11)9(2-8(6)13(15)16)19(17,18)12-3-5(14)4-12/h1-2,5,14H,3-4H2
InChIKeyIFWFWDHBWJMYBH-UHFFFAOYSA-N
MW294.24 g/mol
LogP0.24
Rot. Bonds3

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

1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol (PubChem CID 63104765) has the molecular formula C9H8F2N2O5S and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol.

Molecular Properties

Compound Name1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol
PubChem CID63104765
Molecular FormulaC9H8F2N2O5S
Molecular Weight294.24 g/mol
Exact Mass294.01
IUPAC Name1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CC(O)C2)c(F)cc1F
InChIInChI=1S/C9H8F2N2O5S/c10-6-1-7(11)9(2-8(6)13(15)16)19(17,18)12-3-5(14)4-12/h1-2,5,14H,3-4H2
InChIKeyIFWFWDHBWJMYBH-UHFFFAOYSA-N
XLogP0.24
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.24
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)sulfonylpyrrolidine-3,4-diol
CID 106672318
(3S)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 79031547
(3R)-1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301816
1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one
CID 30052415
(3R)-1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 82854595
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
1-(2-fluoro-4-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 62916775
1-(2-fluoro-5-methylphenyl)sulfonylazetidin-3-ol
CID 63105517
1-(3,4-dimethyl-5-nitrophenyl)sulfonylazetidin-3-ol
CID 63105522
4-(4-fluoro-2-methyl-5-nitrophenyl)sulfonyl-2-methylthiomorpholine
CID 115967599
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403581

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol?
The IUPAC name of 1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol (CID 63104765) is 1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol.
What is the SMILES notation for 1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol?
The canonical SMILES for 1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol is O=[N+]([O-])c1cc(S(=O)(=O)N2CC(O)C2)c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol?
The InChIKey is IFWFWDHBWJMYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5S/c10-6-1-7(11)9(2-8(6)13(15)16)19(17,18)12-3-5(14)4-12/h1-2,5,14H,3-4H2.
What are the key properties of 1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol?
1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol has a molecular weight of 294.24 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-nitrophenyl)sulfonylazetidin-3-ol is sourced from PubChem (CID 63104765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).