(3-oxo-3-phenylpropyl) hydrogen sulfite

C9H10O4S — CID 174749315

IUPAC(3-oxo-3-phenylpropyl) hydrogen sulfite
SMILESO=C(CCOS(=O)O)c1ccccc1
InChIInChI=1S/C9H10O4S/c10-9(6-7-13-14(11)12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyZTMOGVNQMXKYON-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.41
Rot. Bonds5

About (3-oxo-3-phenylpropyl) hydrogen sulfite

(3-oxo-3-phenylpropyl) hydrogen sulfite (PubChem CID 174749315) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is (3-oxo-3-phenylpropyl) hydrogen sulfite.

Molecular Properties

Compound Name(3-oxo-3-phenylpropyl) hydrogen sulfite
PubChem CID174749315
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name(3-oxo-3-phenylpropyl) hydrogen sulfite
SMILESO=C(CCOS(=O)O)c1ccccc1
InChIInChI=1S/C9H10O4S/c10-9(6-7-13-14(11)12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKeyZTMOGVNQMXKYON-UHFFFAOYSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-phenylpropan-1-one
CID 10942788
3-(3-methylbutan-2-yloxy)-1-phenylpropan-1-one
CID 116692176
1,15-diphenylpentadecane-1,15-dione
CID 159981687
(3-oxo-3-phenylpropyl) 2-diazoacetate
CID 158194647
1-phenylbutan-1-one
CID 10315
(4-oxo-4-phenylbutanoyl)azanide;bis(yttrium);dihydrate
CID 176803320
2-(3-oxo-3-phenylpropoxy)ethyl formate
CID 134922403
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
3-heptoxy-1-phenylpropan-1-one
CID 116692052
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107
(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate
CID 70462987
4-oxo-4-phenylbutanethioic S-acid
CID 54460780

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenylpropyl) hydrogen sulfite?
The IUPAC name of (3-oxo-3-phenylpropyl) hydrogen sulfite (CID 174749315) is (3-oxo-3-phenylpropyl) hydrogen sulfite.
What is the SMILES notation for (3-oxo-3-phenylpropyl) hydrogen sulfite?
The canonical SMILES for (3-oxo-3-phenylpropyl) hydrogen sulfite is O=C(CCOS(=O)O)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenylpropyl) hydrogen sulfite?
The InChIKey is ZTMOGVNQMXKYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c10-9(6-7-13-14(11)12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12).
What are the key properties of (3-oxo-3-phenylpropyl) hydrogen sulfite?
(3-oxo-3-phenylpropyl) hydrogen sulfite has a molecular weight of 214.24 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylpropyl) hydrogen sulfite is sourced from PubChem (CID 174749315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).