4-(benzenesulfonyl)-1-iminobutan-2-one

C10H11NO3S — CID 166659433

IUPAC4-(benzenesulfonyl)-1-iminobutan-2-one
SMILES[H]/N=C/C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO3S/c11-8-9(12)6-7-15(13,14)10-4-2-1-3-5-10/h1-5,8,11H,6-7H2/b11-8+
InChIKeyXKTBJVGXOFPBHN-DHZHZOJOSA-N
MW225.27 g/mol
LogP1.07
Rot. Bonds5

About 4-(benzenesulfonyl)-1-iminobutan-2-one

4-(benzenesulfonyl)-1-iminobutan-2-one (PubChem CID 166659433) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-iminobutan-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-iminobutan-2-one
PubChem CID166659433
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name4-(benzenesulfonyl)-1-iminobutan-2-one
SMILES[H]/N=C/C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO3S/c11-8-9(12)6-7-15(13,14)10-4-2-1-3-5-10/h1-5,8,11H,6-7H2/b11-8+
InChIKeyXKTBJVGXOFPBHN-DHZHZOJOSA-N
XLogP1.07
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(Benzenesulfonyl)propanamide
CID 853565
2-(Benzenesulfonyl)acetamide
CID 1810305
1-(Benzenesulfonyl)-1-diazopropan-2-one
CID 85230768
2-(Phenylsulfonyl)propanamide
CID 18474059
1-Diazonio-3-(phenylsulfanyl)prop-1-en-2-olate
CID 71358018
1-(Benzenesulfonyl)-1-diazoniohexa-1,5-dien-2-olate
CID 71393263
1-Diazo-4-phenylsulfanylbutan-2-one
CID 85994058
2-(Benzenesulfonyl)ethanimine
CID 54341548
3-Amino-1-(benzenesulfonyl)propan-1-one
CID 87478542
1-Imino-4-phenylsulfanylbutan-2-one
CID 91148211
1-(Benzenesulfonyl)-1-diazopropan-2-one;ethane
CID 91243203
1-Amino-3-(benzenesulfonyl)propan-2-one
CID 139914819

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-iminobutan-2-one?
The IUPAC name of 4-(benzenesulfonyl)-1-iminobutan-2-one (CID 166659433) is 4-(benzenesulfonyl)-1-iminobutan-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1-iminobutan-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-1-iminobutan-2-one is [H]/N=C/C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-iminobutan-2-one?
The InChIKey is XKTBJVGXOFPBHN-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H11NO3S/c11-8-9(12)6-7-15(13,14)10-4-2-1-3-5-10/h1-5,8,11H,6-7H2/b11-8+.
What are the key properties of 4-(benzenesulfonyl)-1-iminobutan-2-one?
4-(benzenesulfonyl)-1-iminobutan-2-one has a molecular weight of 225.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-iminobutan-2-one is sourced from PubChem (CID 166659433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).