N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid

C13H23NO4S — CID 173097339

IUPACN,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid
SMILESCCN(CC)CC.Cc1ccc(O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8O4S.C6H15N/c1-5-2-3-6(8)4-7(5)12(9,10)11;1-4-7(5-2)6-3/h2-4,8H,1H3,(H,9,10,11);4-6H2,1-3H3
InChIKeyVXYFGHPAUKBJIL-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.30
Rot. Bonds4

About N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid

N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid (PubChem CID 173097339) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid
PubChem CID173097339
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC NameN,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid
SMILESCCN(CC)CC.Cc1ccc(O)cc1S(=O)(=O)O
InChIInChI=1S/C7H8O4S.C6H15N/c1-5-2-3-6(8)4-7(5)12(9,10)11;1-4-7(5-2)6-3/h2-4,8H,1H3,(H,9,10,11);4-6H2,1-3H3
InChIKeyVXYFGHPAUKBJIL-UHFFFAOYSA-N
XLogP2.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid?
The IUPAC name of N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid (CID 173097339) is N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid?
The canonical SMILES for N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid is CCN(CC)CC.Cc1ccc(O)cc1S(=O)(=O)O.
What is the InChIKey of N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid?
The InChIKey is VXYFGHPAUKBJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S.C6H15N/c1-5-2-3-6(8)4-7(5)12(9,10)11;1-4-7(5-2)6-3/h2-4,8H,1H3,(H,9,10,11);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid?
N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid has a molecular weight of 289.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 173097339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).