1,3-dioxo-1-phenoxybutane-2-sulfonic acid

C10H10O6S — CID 57249591

IUPAC1,3-dioxo-1-phenoxybutane-2-sulfonic acid
SMILESCC(=O)C(C(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H10O6S/c1-7(11)9(17(13,14)15)10(12)16-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,13,14,15)
InChIKeyWNKJIHBLLGFEOX-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.44
Rot. Bonds4

About 1,3-dioxo-1-phenoxybutane-2-sulfonic acid

1,3-dioxo-1-phenoxybutane-2-sulfonic acid (PubChem CID 57249591) has the molecular formula C10H10O6S and a molecular weight of 258.25 g/mol. Its IUPAC name is 1,3-dioxo-1-phenoxybutane-2-sulfonic acid.

Molecular Properties

Compound Name1,3-dioxo-1-phenoxybutane-2-sulfonic acid
PubChem CID57249591
Molecular FormulaC10H10O6S
Molecular Weight258.25 g/mol
Exact Mass258.02
IUPAC Name1,3-dioxo-1-phenoxybutane-2-sulfonic acid
SMILESCC(=O)C(C(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C10H10O6S/c1-7(11)9(17(13,14)15)10(12)16-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,13,14,15)
InChIKeyWNKJIHBLLGFEOX-UHFFFAOYSA-N
XLogP0.44
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-oxo-2-phenylbutanoate
CID 22555082
phenyl 2-(hydroxyamino)propanoate
CID 88707618
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
lithium;hydride;phenyl acetate
CID 173276859
oxo(phenoxy)methanesulfonic acid
CID 54315564
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl (2S)-2-methoxypropanoate
CID 12621314
phenyl acetate;hydroiodide
CID 172788123
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl 2-bromo-3-methylbutanoate
CID 11832060
1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid
CID 151237317

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-1-phenoxybutane-2-sulfonic acid?
The IUPAC name of 1,3-dioxo-1-phenoxybutane-2-sulfonic acid (CID 57249591) is 1,3-dioxo-1-phenoxybutane-2-sulfonic acid.
What is the SMILES notation for 1,3-dioxo-1-phenoxybutane-2-sulfonic acid?
The canonical SMILES for 1,3-dioxo-1-phenoxybutane-2-sulfonic acid is CC(=O)C(C(=O)Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1,3-dioxo-1-phenoxybutane-2-sulfonic acid?
The InChIKey is WNKJIHBLLGFEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6S/c1-7(11)9(17(13,14)15)10(12)16-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,13,14,15).
What are the key properties of 1,3-dioxo-1-phenoxybutane-2-sulfonic acid?
1,3-dioxo-1-phenoxybutane-2-sulfonic acid has a molecular weight of 258.25 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-1-phenoxybutane-2-sulfonic acid is sourced from PubChem (CID 57249591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).