(3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate

C17H26O4S — CID 13003289

IUPAC(3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate
SMILESCCCCC(C)C(=O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H26O4S/c1-6-7-8-13(3)16(18)11-21-22(19,20)17-14(4)9-12(2)10-15(17)5/h9-10,13H,6-8,11H2,1-5H3
InChIKeyJMOHFJUSRIAPCF-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.71
Rot. Bonds8

About (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate

(3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate (PubChem CID 13003289) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate
PubChem CID13003289
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name(3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate
SMILESCCCCC(C)C(=O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H26O4S/c1-6-7-8-13(3)16(18)11-21-22(19,20)17-14(4)9-12(2)10-15(17)5/h9-10,13H,6-8,11H2,1-5H3
InChIKeyJMOHFJUSRIAPCF-UHFFFAOYSA-N
XLogP3.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate
CID 13003290
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
(3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate
CID 12821641
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62826868
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid
CID 54793121
[(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl] 2,4,6-trimethylbenzenesulfonate
CID 86629199
(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
CID 154216478
N-(2-ethylhexyl)-2,4,6-trimethylbenzenesulfonamide
CID 5144200

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate (CID 13003289) is (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate is CCCCC(C)C(=O)COS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate?
The InChIKey is JMOHFJUSRIAPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-6-7-8-13(3)16(18)11-21-22(19,20)17-14(4)9-12(2)10-15(17)5/h9-10,13H,6-8,11H2,1-5H3.
What are the key properties of (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate?
(3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate has a molecular weight of 326.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 13003289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).