[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate

C12H19NO3S — CID 126616074

IUPAC[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)N(C)C)cc1
InChIInChI=1S/C12H19NO3S/c1-10-5-7-12(8-6-10)17(14,15)16-9-11(2)13(3)4/h5-8,11H,9H2,1-4H3/t11-/m1/s1
InChIKeyCFMYAAQJAHEHIB-LLVKDONJSA-N
MW257.35 g/mol
LogP1.65
Rot. Bonds5

About [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate

[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate (PubChem CID 126616074) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
PubChem CID126616074
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](C)N(C)C)cc1
InChIInChI=1S/C12H19NO3S/c1-10-5-7-12(8-6-10)17(14,15)16-9-11(2)13(3)4/h5-8,11H,9H2,1-4H3/t11-/m1/s1
InChIKeyCFMYAAQJAHEHIB-LLVKDONJSA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.65
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

[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
CID 13477642

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate (CID 126616074) is [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](C)N(C)C)cc1.
What is the InChIKey of [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate?
The InChIKey is CFMYAAQJAHEHIB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10-5-7-12(8-6-10)17(14,15)16-9-11(2)13(3)4/h5-8,11H,9H2,1-4H3/t11-/m1/s1.
What are the key properties of [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate?
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate has a molecular weight of 257.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126616074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).