[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate

C17H21NO3S — CID 23034325

IUPAC[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C(C)N(C)C)cc1
InChIInChI=1S/C17H21NO3S/c1-13-9-11-15(12-10-13)22(19,20)21-17-8-6-5-7-16(17)14(2)18(3)4/h5-12,14H,1-4H3
InChIKeyZJOWQRZEINEULT-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.39
Rot. Bonds5

About [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate

[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 23034325) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID23034325
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2C(C)N(C)C)cc1
InChIInChI=1S/C17H21NO3S/c1-13-9-11-15(12-10-13)22(19,20)21-17-8-6-5-7-16(17)14(2)18(3)4/h5-12,14H,1-4H3
InChIKeyZJOWQRZEINEULT-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.39
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

(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
CID 20540106
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
CID 10624885
[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
CID 18725186
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
CID 15353627
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate
CID 23034183
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate
CID 23034221
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxyethyl]phenyl] 4-methylbenzenesulfonate
CID 87297750

Frequently Asked Questions

What is the IUPAC name of [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate (CID 23034325) is [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2C(C)N(C)C)cc1.
What is the InChIKey of [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is ZJOWQRZEINEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13-9-11-15(12-10-13)22(19,20)21-17-8-6-5-7-16(17)14(2)18(3)4/h5-12,14H,1-4H3.
What are the key properties of [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate?
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 319.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).