(5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate

C21H26O4S — CID 122364274

IUPAC(5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCc2ccccc2)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H26O4S/c1-16-10-13-18(14-11-16)26(23,24)25-19(20(22)21(2,3)4)15-12-17-8-6-5-7-9-17/h5-11,13-14,19H,12,15H2,1-4H3
InChIKeyRHLZSQWHXFOXOG-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.32
Rot. Bonds7

About (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate

(5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate (PubChem CID 122364274) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate
PubChem CID122364274
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name(5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCc2ccccc2)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H26O4S/c1-16-10-13-18(14-11-16)26(23,24)25-19(20(22)21(2,3)4)15-12-17-8-6-5-7-9-17/h5-11,13-14,19H,12,15H2,1-4H3
InChIKeyRHLZSQWHXFOXOG-UHFFFAOYSA-N
XLogP4.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.32
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

FL-386
CID 134847
4-Oxocyclohexyl 4-methylbenzenesulfonate
CID 282076
1-Methyl-2-oxocyclopentylmethyl p-toluenesulfonate
CID 3595996
(11,11,11-Trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
Methyl 2-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropanoate
CID 595528
Ethanone, 2-[[(4-methylphenyl)sulfonyl]oxy]-1-phenyl-
CID 9814528
2-Phenyl-2-(p-toluenesulfonyloxy)acetophenone
CID 11728255
(4-Oxocyclohexyl)methyl 4-methylbenzenesulfonate
CID 287433
4-Oxotridecan-3-yl 4-methylbenzenesulfonate
CID 44216788
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
CID 71534590
(11,11,11-Trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate
CID 135066525
(4-Fluoro-7-oxooctyl) 4-methylbenzenesulfonate
CID 154713613

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate (CID 122364274) is (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CCc2ccccc2)C(=O)C(C)(C)C)cc1.
What is the InChIKey of (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate?
The InChIKey is RHLZSQWHXFOXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-16-10-13-18(14-11-16)26(23,24)25-19(20(22)21(2,3)4)15-12-17-8-6-5-7-9-17/h5-11,13-14,19H,12,15H2,1-4H3.
What are the key properties of (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate?
(5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate has a molecular weight of 374.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 122364274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).