(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate

C14H20O4S — CID 12821620

IUPAC(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
SMILESCCCC(C)C(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O4S/c1-4-5-12(3)14(15)10-18-19(16,17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3
InChIKeyYUJCKUDBGCRZBX-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.71
Rot. Bonds7

About (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate

(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate (PubChem CID 12821620) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
PubChem CID12821620
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
SMILESCCCC(C)C(=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O4S/c1-4-5-12(3)14(15)10-18-19(16,17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3
InChIKeyYUJCKUDBGCRZBX-UHFFFAOYSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.71
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

(3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate
CID 12821641
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
CID 14153954
(3S,5S)-5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]decanoic acid
CID 154067831
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate (CID 12821620) is (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate is CCCC(C)C(=O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate?
The InChIKey is YUJCKUDBGCRZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-5-12(3)14(15)10-18-19(16,17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3.
What are the key properties of (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate?
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12821620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).