5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C16H25NO6S — CID 88520246

IUPAC5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.C7H8O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-2-3-6(8)4-7(5)12(9,10)11/h1,6-7H2,2-5H3;2-4,8H,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyOEDXZHGKRVSAOH-UHFFFAOYSA-M
MW359.44 g/mol
LogP1.42
Rot. Bonds5

About 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 88520246) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID88520246
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Name5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)C.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.C7H8O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-2-3-6(8)4-7(5)12(9,10)11/h1,6-7H2,2-5H3;2-4,8H,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyOEDXZHGKRVSAOH-UHFFFAOYSA-M
XLogP1.42
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 88520246) is 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](C)(C)C.Cc1ccc(O)cc1S(=O)(=O)[O-].
What is the InChIKey of 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is OEDXZHGKRVSAOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.C7H8O4S/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-2-3-6(8)4-7(5)12(9,10)11/h1,6-7H2,2-5H3;2-4,8H,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 359.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 88520246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).