[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate

C16H26O4S2 — CID 139974908

IUPAC[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OS(C)(C)CC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H26O4S2/c1-6-11-22(18,19)20-21(4,5)12-16(17)15-9-7-14(8-10-15)13(2)3/h7-10,13H,6,11-12H2,1-5H3
InChIKeyQBCGXTSCFKLIBA-UHFFFAOYSA-N
MW346.51 g/mol
LogP3.73
Rot. Bonds8

About [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate

[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate (PubChem CID 139974908) has the molecular formula C16H26O4S2 and a molecular weight of 346.51 g/mol. Its IUPAC name is [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate.

Molecular Properties

Compound Name[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate
PubChem CID139974908
Molecular FormulaC16H26O4S2
Molecular Weight346.51 g/mol
Exact Mass346.13
IUPAC Name[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)OS(C)(C)CC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H26O4S2/c1-6-11-22(18,19)20-21(4,5)12-16(17)15-9-7-14(8-10-15)13(2)3/h7-10,13H,6,11-12H2,1-5H3
InChIKeyQBCGXTSCFKLIBA-UHFFFAOYSA-N
XLogP3.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate
CID 139975218
[dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate
CID 139974854
2-tert-butylsulfonyl-1-(4-propan-2-ylphenyl)ethanone
CID 64641777
1-(4-propan-2-ylphenyl)-2-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 110366862
1-(4-propan-2-ylphenyl)hexane-1,3-dione
CID 61393311
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione
CID 55114433
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
2-butoxy-1-(4-propan-2-ylphenyl)ethanone
CID 43801215
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-2-ethylsulfonylethanone
CID 159142469
2-[ethyl(propan-2-yl)amino]-1-(4-propan-2-ylphenyl)ethanone
CID 43795097

Frequently Asked Questions

What is the IUPAC name of [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate?
The IUPAC name of [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate (CID 139974908) is [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate.
What is the SMILES notation for [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate?
The canonical SMILES for [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate is CCCS(=O)(=O)OS(C)(C)CC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate?
The InChIKey is QBCGXTSCFKLIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S2/c1-6-11-22(18,19)20-21(4,5)12-16(17)15-9-7-14(8-10-15)13(2)3/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate?
[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate has a molecular weight of 346.51 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] propane-1-sulfonate is sourced from PubChem (CID 139974908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).