(4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate

C15H22O4S — CID 13003285

IUPAC(4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCC(=O)CC(C)C)c(C)c1
InChIInChI=1S/C15H22O4S/c1-10(2)6-14(16)9-19-20(17,18)15-12(4)7-11(3)8-13(15)5/h7-8,10H,6,9H2,1-5H3
InChIKeyUMIXWYFRIDQQCF-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.93
Rot. Bonds6

About (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate

(4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate (PubChem CID 13003285) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate
PubChem CID13003285
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)OCC(=O)CC(C)C)c(C)c1
InChIInChI=1S/C15H22O4S/c1-10(2)6-14(16)9-19-20(17,18)15-12(4)7-11(3)8-13(15)5/h7-8,10H,6,9H2,1-5H3
InChIKeyUMIXWYFRIDQQCF-UHFFFAOYSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate (CID 13003285) is (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)OCC(=O)CC(C)C)c(C)c1.
What is the InChIKey of (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate?
The InChIKey is UMIXWYFRIDQQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-10(2)6-14(16)9-19-20(17,18)15-12(4)7-11(3)8-13(15)5/h7-8,10H,6,9H2,1-5H3.
What are the key properties of (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate?
(4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate has a molecular weight of 298.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxopentyl) 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 13003285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).