1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene

C17H18O5S2 — CID 175161108

IUPAC1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene
SMILESCc1cc(C)c(C(C(=O)c2ccccc2)S(=O)(=O)S(=O)O)c(C)c1
InChIInChI=1S/C17H18O5S2/c1-11-9-12(2)15(13(3)10-11)17(24(21,22)23(19)20)16(18)14-7-5-4-6-8-14/h4-10,17H,1-3H3,(H,19,20)
InChIKeyMKHHTTJWNSYBLW-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.09
Rot. Bonds5

About 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene

1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene (PubChem CID 175161108) has the molecular formula C17H18O5S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene
PubChem CID175161108
Molecular FormulaC17H18O5S2
Molecular Weight366.46 g/mol
Exact Mass366.06
IUPAC Name1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene
SMILESCc1cc(C)c(C(C(=O)c2ccccc2)S(=O)(=O)S(=O)O)c(C)c1
InChIInChI=1S/C17H18O5S2/c1-11-9-12(2)15(13(3)10-11)17(24(21,22)23(19)20)16(18)14-7-5-4-6-8-14/h4-10,17H,1-3H3,(H,19,20)
InChIKeyMKHHTTJWNSYBLW-UHFFFAOYSA-N
XLogP3.09
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-phenyl-1-(2,4,6-trimethylphenyl)ethyl]sulfonylsulfonylsulfonyl-1-phenyl-2-(2,4,6-trimethylphenyl)ethanone
CID 175161109
3-oxo-3-phenyl-2-(2,4,6-trimethylphenyl)propane-1-sulfinate
CID 175234671
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
2-methyl-1-phenyl-2-(2,4,6-trimethylphenyl)propan-1-one
CID 15629610
1-phenyl-2-(2,4,6-trimethylanilino)butan-1-one
CID 162415494
2-benzoylpropane-1,3-disulfinic acid
CID 175475699
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
4-oxo-4-phenyl-N-(2,4,6-trimethylphenyl)butanamide
CID 78776242
3-phenyl-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82139246
N,N-dimethyl-2-phenyl-2-(2,4,6-trimethylphenyl)acetamide
CID 15050087

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene?
The IUPAC name of 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene (CID 175161108) is 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene?
The canonical SMILES for 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene is Cc1cc(C)c(C(C(=O)c2ccccc2)S(=O)(=O)S(=O)O)c(C)c1.
What is the InChIKey of 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene?
The InChIKey is MKHHTTJWNSYBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S2/c1-11-9-12(2)15(13(3)10-11)17(24(21,22)23(19)20)16(18)14-7-5-4-6-8-14/h4-10,17H,1-3H3,(H,19,20).
What are the key properties of 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene?
1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene has a molecular weight of 366.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-(2-oxo-2-phenyl-1-sulfinosulfonylethyl)benzene is sourced from PubChem (CID 175161108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).