1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate

C12H21NO4S — CID 175547526

IUPAC1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESCC(O)[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(7)6(2,3)4/h2-5H,1H3,(H,8,9,10);5,7H,1-4H3/q;+1/p-1
InChIKeyKJPNAECOKJXSSP-UHFFFAOYSA-M
MW275.37 g/mol
LogP0.93
Rot. Bonds2

About 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate

1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate (PubChem CID 175547526) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
PubChem CID175547526
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
SMILESCC(O)[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(7)6(2,3)4/h2-5H,1H3,(H,8,9,10);5,7H,1-4H3/q;+1/p-1
InChIKeyKJPNAECOKJXSSP-UHFFFAOYSA-M
XLogP0.93
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
amino-(1-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139767458
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
sodium 4-(1-hydroxyethyl)benzenesulfonate
CID 23692461
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate (CID 175547526) is 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate is CC(O)[N+](C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
The InChIKey is KJPNAECOKJXSSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C5H14NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-5(7)6(2,3)4/h2-5H,1H3,(H,8,9,10);5,7H,1-4H3/q;+1/p-1.
What are the key properties of 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate?
1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate has a molecular weight of 275.37 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 175547526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).