(1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate

C19H22O4S — CID 134875516

IUPAC(1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)C(=O)CCC3=C2CC=CC3)cc1
InChIInChI=1S/C19H22O4S/c1-14-7-10-16(11-8-14)24(21,22)23-13-19(2)17-6-4-3-5-15(17)9-12-18(19)20/h3-4,7-8,10-11H,5-6,9,12-13H2,1-2H3
InChIKeyZDAFQRLLUAYNEM-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.72
Rot. Bonds4

About (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate

(1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate (PubChem CID 134875516) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate
PubChem CID134875516
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name(1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(C)C(=O)CCC3=C2CC=CC3)cc1
InChIInChI=1S/C19H22O4S/c1-14-7-10-16(11-8-14)24(21,22)23-13-19(2)17-6-4-3-5-15(17)9-12-18(19)20/h3-4,7-8,10-11H,5-6,9,12-13H2,1-2H3
InChIKeyZDAFQRLLUAYNEM-UHFFFAOYSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Oxocyclohexyl 4-methylbenzenesulfonate
CID 282076
1-Methyl-2-oxocyclopentylmethyl p-toluenesulfonate
CID 3595996
(11,11,11-Trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
(4-Oxocyclohexyl)methyl 4-methylbenzenesulfonate
CID 287433
4-Oxotridecan-3-yl 4-methylbenzenesulfonate
CID 44216788
(11,11,11-Trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate
CID 135066525
(4-Fluoro-7-oxooctyl) 4-methylbenzenesulfonate
CID 154713613
Ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
CID 154714998
Ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
CID 154715000
Cyclohexanone, 3-(hydroxymethyl)-, p-toluenesulfonate
CID 573550
Cyclohexanone, 2-[[(4-methylphenyl)sulfonyl]oxy]-
CID 9965230
2-Benzoylethyl tosylate
CID 11162511

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate (CID 134875516) is (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(C)C(=O)CCC3=C2CC=CC3)cc1.
What is the InChIKey of (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is ZDAFQRLLUAYNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-14-7-10-16(11-8-14)24(21,22)23-13-19(2)17-6-4-3-5-15(17)9-12-18(19)20/h3-4,7-8,10-11H,5-6,9,12-13H2,1-2H3.
What are the key properties of (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate?
(1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 346.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134875516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).