4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid

C9H11NO6S2 — CID 57006005

IUPAC4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid
SMILESCC(OS(=O)c1ccc(S(=O)(=O)O)cc1)C(N)=O
InChIInChI=1S/C9H11NO6S2/c1-6(9(10)11)16-17(12)7-2-4-8(5-3-7)18(13,14)15/h2-6H,1H3,(H2,10,11)(H,13,14,15)
InChIKeyYMGLBZNGLYLTDK-UHFFFAOYSA-N
MW293.32 g/mol
LogP-0.15
Rot. Bonds5

About 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid

4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid (PubChem CID 57006005) has the molecular formula C9H11NO6S2 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid
PubChem CID57006005
Molecular FormulaC9H11NO6S2
Molecular Weight293.32 g/mol
Exact Mass293.00
IUPAC Name4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid
SMILESCC(OS(=O)c1ccc(S(=O)(=O)O)cc1)C(N)=O
InChIInChI=1S/C9H11NO6S2/c1-6(9(10)11)16-17(12)7-2-4-8(5-3-7)18(13,14)15/h2-6H,1H3,(H2,10,11)(H,13,14,15)
InChIKeyYMGLBZNGLYLTDK-UHFFFAOYSA-N
XLogP-0.15
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
CID 22108582
4-ethylbenzenesulfonic acid;methyl (2S)-2-aminopropanoate
CID 10334362
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
2-amino-3-methylbutanoic acid;benzenesulfonic acid
CID 162223719
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902155
2-(2-propan-2-yl-4-sulfamoylphenoxy)propanamide
CID 82914671
sodium;4-(2-amino-1-iodo-2-oxoethyl)benzenesulfonic acid;hydride;hydrate
CID 173272888
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
4-propylsulfonylbenzenesulfonic acid
CID 163962227

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid?
The IUPAC name of 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid (CID 57006005) is 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid.
What is the SMILES notation for 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid?
The canonical SMILES for 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid is CC(OS(=O)c1ccc(S(=O)(=O)O)cc1)C(N)=O.
What is the InChIKey of 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid?
The InChIKey is YMGLBZNGLYLTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6S2/c1-6(9(10)11)16-17(12)7-2-4-8(5-3-7)18(13,14)15/h2-6H,1H3,(H2,10,11)(H,13,14,15).
What are the key properties of 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid?
4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid has a molecular weight of 293.32 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-oxopropan-2-yl)oxysulfinylbenzenesulfonic acid is sourced from PubChem (CID 57006005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).