3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate

C18H19O3S- — CID 175234671

IUPAC3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate
SMILESCc1cc(C)c(C(CS(=O)[O-])C(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20O3S/c1-12-9-13(2)17(14(3)10-12)16(11-22(20)21)18(19)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3,(H,20,21)/p-1
InChIKeyAOYKOQMKUJBJOI-UHFFFAOYSA-M
MW315.41 g/mol
LogP3.46
Rot. Bonds5

About 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate

3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate (PubChem CID 175234671) has the molecular formula C18H19O3S- and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate.

Molecular Properties

Compound Name3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate
PubChem CID175234671
Molecular FormulaC18H19O3S-
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate
SMILESCc1cc(C)c(C(CS(=O)[O-])C(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20O3S/c1-12-9-13(2)17(14(3)10-12)16(11-22(20)21)18(19)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3,(H,20,21)/p-1
InChIKeyAOYKOQMKUJBJOI-UHFFFAOYSA-M
XLogP3.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene
CID 175161108
3-phenyl-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82139246
2-[2-oxo-2-phenyl-1-(2,4,6-trimethylphenyl)ethyl]sulfonylsulfonylsulfonyl-1-phenyl-2-(2,4,6-trimethylphenyl)ethanone
CID 175161109
1-phenyl-2-(2,4,6-trimethylanilino)butan-1-one
CID 162415494
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
2-benzoylpropane-1,3-disulfinic acid
CID 175475699
ethyl 2-benzamido-2-(2,4,6-trimethylphenyl)acetate
CID 72736950
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
1,1-diphenyl-N-[1-(2,4,6-trimethylphenyl)ethyl]methanimine
CID 589790
2-phenyl-2-(2,4,6-trimethylphenyl)acetate
CID 78425392

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate?
The IUPAC name of 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate (CID 175234671) is 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate.
What is the SMILES notation for 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate?
The canonical SMILES for 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate is Cc1cc(C)c(C(CS(=O)[O-])C(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate?
The InChIKey is AOYKOQMKUJBJOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20O3S/c1-12-9-13(2)17(14(3)10-12)16(11-22(20)21)18(19)15-7-5-4-6-8-15/h4-10,16H,11H2,1-3H3,(H,20,21)/p-1.
What are the key properties of 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate?
3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate has a molecular weight of 315.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate is sourced from PubChem (CID 175234671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).