(1,3-dioxo-1-phenylbutan-2-yl) sulfite

C10H9O5S- — CID 57291588

IUPAC(1,3-dioxo-1-phenylbutan-2-yl) sulfite
SMILESCC(=O)C(OS(=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C10H10O5S/c1-7(11)10(15-16(13)14)9(12)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,13,14)/p-1
InChIKeyHXZJWYYJVBIUNK-UHFFFAOYSA-M
MW241.24 g/mol
LogP0.64
Rot. Bonds5

About (1,3-dioxo-1-phenylbutan-2-yl) sulfite

(1,3-dioxo-1-phenylbutan-2-yl) sulfite (PubChem CID 57291588) has the molecular formula C10H9O5S- and a molecular weight of 241.24 g/mol. Its IUPAC name is (1,3-dioxo-1-phenylbutan-2-yl) sulfite.

Molecular Properties

Compound Name(1,3-dioxo-1-phenylbutan-2-yl) sulfite
PubChem CID57291588
Molecular FormulaC10H9O5S-
Molecular Weight241.24 g/mol
Exact Mass241.02
IUPAC Name(1,3-dioxo-1-phenylbutan-2-yl) sulfite
SMILESCC(=O)C(OS(=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C10H10O5S/c1-7(11)10(15-16(13)14)9(12)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,13,14)/p-1
InChIKeyHXZJWYYJVBIUNK-UHFFFAOYSA-M
XLogP0.64
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutane-1,3-dione
CID 12997351
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
2-ethoxy-3-oxo-3-phenylpropanoic acid
CID 154323938
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
[1-(3-methylphenyl)-1,3-dioxo-3-phenylpropan-2-yl] acetate
CID 71400570
CID 22025249
CID 22025249
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
benzamido sulfite
CID 57230748
1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate
CID 141186850
CID 23295394
CID 23295394
(2R)-2-methylsulfanyl-2-methylsulfinyl-1-phenylethanone
CID 100950830

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-1-phenylbutan-2-yl) sulfite?
The IUPAC name of (1,3-dioxo-1-phenylbutan-2-yl) sulfite (CID 57291588) is (1,3-dioxo-1-phenylbutan-2-yl) sulfite.
What is the SMILES notation for (1,3-dioxo-1-phenylbutan-2-yl) sulfite?
The canonical SMILES for (1,3-dioxo-1-phenylbutan-2-yl) sulfite is CC(=O)C(OS(=O)[O-])C(=O)c1ccccc1.
What is the InChIKey of (1,3-dioxo-1-phenylbutan-2-yl) sulfite?
The InChIKey is HXZJWYYJVBIUNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O5S/c1-7(11)10(15-16(13)14)9(12)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,13,14)/p-1.
What are the key properties of (1,3-dioxo-1-phenylbutan-2-yl) sulfite?
(1,3-dioxo-1-phenylbutan-2-yl) sulfite has a molecular weight of 241.24 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-1-phenylbutan-2-yl) sulfite is sourced from PubChem (CID 57291588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).