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

C17H28O4S2 — CID 139975218

IUPAC[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)OS(C)(C)CC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H28O4S2/c1-6-7-12-23(19,20)21-22(4,5)13-17(18)16-10-8-15(9-11-16)14(2)3/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyJSCLWTUSSSREAB-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.12
Rot. Bonds9

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

[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate (PubChem CID 139975218) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate.

Molecular Properties

Compound Name[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate
PubChem CID139975218
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Name[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate
SMILESCCCCS(=O)(=O)OS(C)(C)CC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H28O4S2/c1-6-7-12-23(19,20)21-22(4,5)13-17(18)16-10-8-15(9-11-16)14(2)3/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyJSCLWTUSSSREAB-UHFFFAOYSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate?
The IUPAC name of [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate (CID 139975218) is [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate.
What is the SMILES notation for [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate?
The canonical SMILES for [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate is CCCCS(=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] butane-1-sulfonate?
The InChIKey is JSCLWTUSSSREAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S2/c1-6-7-12-23(19,20)21-22(4,5)13-17(18)16-10-8-15(9-11-16)14(2)3/h8-11,14H,6-7,12-13H2,1-5H3.
What are the key properties of [dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate?
[dimethyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-λ4-sulfanyl] butane-1-sulfonate has a molecular weight of 360.54 g/mol, XLogP of 4.12, 9 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] butane-1-sulfonate is sourced from PubChem (CID 139975218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).