benzenesulfonate;2-hydroxyethyl(dimethyl)azanium

C10H17NO4S — CID 139841856

IUPACbenzenesulfonate;2-hydroxyethyl(dimethyl)azanium
SMILESC[NH+](C)CCO.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C4H11NO/c7-10(8,9)6-4-2-1-3-5-6;1-5(2)3-4-6/h1-5H,(H,7,8,9);6H,3-4H2,1-2H3
InChIKeyVNXFIDYJVWELSR-UHFFFAOYSA-N
MW247.32 g/mol
LogP-1.29
Rot. Bonds3

About benzenesulfonate;2-hydroxyethyl(dimethyl)azanium

benzenesulfonate;2-hydroxyethyl(dimethyl)azanium (PubChem CID 139841856) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is benzenesulfonate;2-hydroxyethyl(dimethyl)azanium.

Molecular Properties

Compound Namebenzenesulfonate;2-hydroxyethyl(dimethyl)azanium
PubChem CID139841856
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namebenzenesulfonate;2-hydroxyethyl(dimethyl)azanium
SMILESC[NH+](C)CCO.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C4H11NO/c7-10(8,9)6-4-2-1-3-5-6;1-5(2)3-4-6/h1-5H,(H,7,8,9);6H,3-4H2,1-2H3
InChIKeyVNXFIDYJVWELSR-UHFFFAOYSA-N
XLogP-1.29
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-1.29
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 benzenesulfonate;2-hydroxyethyl(dimethyl)azanium?
The IUPAC name of benzenesulfonate;2-hydroxyethyl(dimethyl)azanium (CID 139841856) is benzenesulfonate;2-hydroxyethyl(dimethyl)azanium.
What is the SMILES notation for benzenesulfonate;2-hydroxyethyl(dimethyl)azanium?
The canonical SMILES for benzenesulfonate;2-hydroxyethyl(dimethyl)azanium is C[NH+](C)CCO.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;2-hydroxyethyl(dimethyl)azanium?
The InChIKey is VNXFIDYJVWELSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C4H11NO/c7-10(8,9)6-4-2-1-3-5-6;1-5(2)3-4-6/h1-5H,(H,7,8,9);6H,3-4H2,1-2H3.
What are the key properties of benzenesulfonate;2-hydroxyethyl(dimethyl)azanium?
benzenesulfonate;2-hydroxyethyl(dimethyl)azanium has a molecular weight of 247.32 g/mol, XLogP of -1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;2-hydroxyethyl(dimethyl)azanium is sourced from PubChem (CID 139841856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).