2-oxopentyl 2,4,6-trimethylbenzenesulfonate

C14H20O4S — CID 13003238

IUPAC2-oxopentyl 2,4,6-trimethylbenzenesulfonate
SMILESCCCC(=O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H20O4S/c1-5-6-13(15)9-18-19(16,17)14-11(3)7-10(2)8-12(14)4/h7-8H,5-6,9H2,1-4H3
InChIKeyNLOYQSWNXHQTJQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.69
Rot. Bonds6

About 2-oxopentyl 2,4,6-trimethylbenzenesulfonate

2-oxopentyl 2,4,6-trimethylbenzenesulfonate (PubChem CID 13003238) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-oxopentyl 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name2-oxopentyl 2,4,6-trimethylbenzenesulfonate
PubChem CID13003238
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-oxopentyl 2,4,6-trimethylbenzenesulfonate
SMILESCCCC(=O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H20O4S/c1-5-6-13(15)9-18-19(16,17)14-11(3)7-10(2)8-12(14)4/h7-8H,5-6,9H2,1-4H3
InChIKeyNLOYQSWNXHQTJQ-UHFFFAOYSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.69
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

1-[(4-Methylbenzenesulfonyl)oxy]propan-2-one
CID 12249297
2,4-Pentanedione, 3-[[(4-methylphenyl)sulfonyl]oxy]-
CID 9878550
Cyclohexanone, 2-[[(4-methylphenyl)sulfonyl]oxy]-
CID 9965230
1-[(4-Methylbenzenesulfonyl)oxy]butan-2-one
CID 10752676
1-Methyl-2-oxobutyl 4-methylbenzenesulfonate
CID 10901246
2-Tosyloxycyclopentanone
CID 11817651
6-Undecanone, 5-[[(4-methylphenyl)sulfonyl]oxy]-
CID 11824010
4-Oxopentyl 4-methylbenzenesulfonate
CID 12570315
Cycloserine Impurity 16
CID 13950729
Propan-2-yl 2,4,6-trimethylbenzenesulfonate
CID 89022375
[(2S)-2-formylpent-4-enyl] 2,4,6-trimethylbenzenesulfonate
CID 137487121
Isopropyl 2,4-dimethylbenzenesulfonate
CID 139246299

Frequently Asked Questions

What is the IUPAC name of 2-oxopentyl 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 2-oxopentyl 2,4,6-trimethylbenzenesulfonate (CID 13003238) is 2-oxopentyl 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 2-oxopentyl 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 2-oxopentyl 2,4,6-trimethylbenzenesulfonate is CCCC(=O)COS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-oxopentyl 2,4,6-trimethylbenzenesulfonate?
The InChIKey is NLOYQSWNXHQTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-5-6-13(15)9-18-19(16,17)14-11(3)7-10(2)8-12(14)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 2-oxopentyl 2,4,6-trimethylbenzenesulfonate?
2-oxopentyl 2,4,6-trimethylbenzenesulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopentyl 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 13003238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).