[1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate

C12H17NO4S — CID 19860485

IUPAC[1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C=O)CN(C)C)cc1
InChIInChI=1S/C12H17NO4S/c1-10-4-6-12(7-5-10)18(15,16)17-11(9-14)8-13(2)3/h4-7,9,11H,8H2,1-3H3
InChIKeyPBWFNDPJMALOGY-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.83
Rot. Bonds6

About [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate

[1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 19860485) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate
PubChem CID19860485
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name[1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C=O)CN(C)C)cc1
InChIInChI=1S/C12H17NO4S/c1-10-4-6-12(7-5-10)18(15,16)17-11(9-14)8-13(2)3/h4-7,9,11H,8H2,1-3H3
InChIKeyPBWFNDPJMALOGY-UHFFFAOYSA-N
XLogP0.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
CID 4657515
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
CID 88686253
[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate
CID 88597348
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate (CID 19860485) is [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C=O)CN(C)C)cc1.
What is the InChIKey of [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is PBWFNDPJMALOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-10-4-6-12(7-5-10)18(15,16)17-11(9-14)8-13(2)3/h4-7,9,11H,8H2,1-3H3.
What are the key properties of [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate?
[1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 271.34 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-3-oxopropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19860485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).