5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium

C15H27NO4S — CID 87657580

IUPAC5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C8H20N.C7H8O4S/c1-5-9(6-2,7-3)8-4;1-5-2-3-6(8)4-7(5)12(9,10)11/h5-8H2,1-4H3;2-4,8H,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyCNSSEMBPCGHUDK-UHFFFAOYSA-M
MW317.45 g/mol
LogP2.49
Rot. Bonds5

About 5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium

5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium (PubChem CID 87657580) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium.

Molecular Properties

Compound Name5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium
PubChem CID87657580
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium
SMILESCC[N+](CC)(CC)CC.Cc1ccc(O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C8H20N.C7H8O4S/c1-5-9(6-2,7-3)8-4;1-5-2-3-6(8)4-7(5)12(9,10)11/h5-8H2,1-4H3;2-4,8H,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyCNSSEMBPCGHUDK-UHFFFAOYSA-M
XLogP2.49
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;tetraethylazanium?
The IUPAC name of 5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium (CID 87657580) is 5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium.
What is the SMILES notation for 5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium?
The canonical SMILES for 5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.Cc1ccc(O)cc1S(=O)(=O)[O-].
What is the InChIKey of 5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium?
The InChIKey is CNSSEMBPCGHUDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C7H8O4S/c1-5-9(6-2,7-3)8-4;1-5-2-3-6(8)4-7(5)12(9,10)11/h5-8H2,1-4H3;2-4,8H,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium?
5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium has a molecular weight of 317.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium is sourced from PubChem (CID 87657580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).