[3-(3-oxobutanoylamino)phenyl] hydrogen sulfite

C10H11NO5S — CID 57119666

IUPAC[3-(3-oxobutanoylamino)phenyl] hydrogen sulfite
SMILESCC(=O)CC(=O)Nc1cccc(OS(=O)O)c1
InChIInChI=1S/C10H11NO5S/c1-7(12)5-10(13)11-8-3-2-4-9(6-8)16-17(14)15/h2-4,6H,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyYCRWRJDCASLJKF-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.12
Rot. Bonds5

About [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite

[3-(3-oxobutanoylamino)phenyl] hydrogen sulfite (PubChem CID 57119666) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite.

Molecular Properties

Compound Name[3-(3-oxobutanoylamino)phenyl] hydrogen sulfite
PubChem CID57119666
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name[3-(3-oxobutanoylamino)phenyl] hydrogen sulfite
SMILESCC(=O)CC(=O)Nc1cccc(OS(=O)O)c1
InChIInChI=1S/C10H11NO5S/c1-7(12)5-10(13)11-8-3-2-4-9(6-8)16-17(14)15/h2-4,6H,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyYCRWRJDCASLJKF-UHFFFAOYSA-N
XLogP1.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
N-[3-(2-amino-2-oxoethoxy)phenyl]-3-oxobutanamide
CID 61251264
[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate
CID 21422770
3-oxo-N-phenylbutanamide
CID 161275903
N-(3-nitrosophenyl)-3-oxobutanamide
CID 163535086
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
3-oxo-N-(3-pyrimidin-5-ylphenyl)butanamide
CID 110460628
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
2-amino-N-(3-propan-2-yloxyphenyl)acetamide
CID 39242033
3-oxo-N-(3-pyrrol-1-ylphenyl)butanamide
CID 61248263

Frequently Asked Questions

What is the IUPAC name of [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite?
The IUPAC name of [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite (CID 57119666) is [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite.
What is the SMILES notation for [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite?
The canonical SMILES for [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite is CC(=O)CC(=O)Nc1cccc(OS(=O)O)c1.
What is the InChIKey of [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite?
The InChIKey is YCRWRJDCASLJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-7(12)5-10(13)11-8-3-2-4-9(6-8)16-17(14)15/h2-4,6H,5H2,1H3,(H,11,13)(H,14,15).
What are the key properties of [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite?
[3-(3-oxobutanoylamino)phenyl] hydrogen sulfite has a molecular weight of 257.27 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxobutanoylamino)phenyl] hydrogen sulfite is sourced from PubChem (CID 57119666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).