[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite

C15H12BrO4S- — CID 91025457

IUPAC[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite
SMILESO=C(CC(OS(=O)[O-])c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrO4S/c16-13-8-6-11(7-9-13)14(17)10-15(20-21(18)19)12-4-2-1-3-5-12/h1-9,15H,10H2,(H,18,19)/p-1
InChIKeyKGRGDPXZMZDPBM-UHFFFAOYSA-M
MW368.23 g/mol
LogP3.57
Rot. Bonds6

About [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite

[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite (PubChem CID 91025457) has the molecular formula C15H12BrO4S- and a molecular weight of 368.23 g/mol. Its IUPAC name is [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite.

Molecular Properties

Compound Name[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite
PubChem CID91025457
Molecular FormulaC15H12BrO4S-
Molecular Weight368.23 g/mol
Exact Mass366.96
IUPAC Name[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite
SMILESO=C(CC(OS(=O)[O-])c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrO4S/c16-13-8-6-11(7-9-13)14(17)10-15(20-21(18)19)12-4-2-1-3-5-12/h1-9,15H,10H2,(H,18,19)/p-1
InChIKeyKGRGDPXZMZDPBM-UHFFFAOYSA-M
XLogP3.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
(3S)-1-(4-bromophenyl)-3-diphenylphosphoryl-3-phenylpropan-1-one
CID 102126305
4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate
CID 2196865
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one
CID 64640256
[2-(sulfinatoamino)acetyl]benzene
CID 23219251
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
14-bromo-1,3-diphenyltetradecan-1-one
CID 135391784
4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
CID 139603747
(3R)-1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 92515505

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite?
The IUPAC name of [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite (CID 91025457) is [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite.
What is the SMILES notation for [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite?
The canonical SMILES for [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite is O=C(CC(OS(=O)[O-])c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite?
The InChIKey is KGRGDPXZMZDPBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13BrO4S/c16-13-8-6-11(7-9-13)14(17)10-15(20-21(18)19)12-4-2-1-3-5-12/h1-9,15H,10H2,(H,18,19)/p-1.
What are the key properties of [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite?
[3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite has a molecular weight of 368.23 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-3-oxo-1-phenylpropyl] sulfite is sourced from PubChem (CID 91025457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).