sodium 3-(diethylamino)benzenesulfonate

C10H14NNaO3S — CID 23669136

IUPACsodium 3-(diethylamino)benzenesulfonate
SMILESCCN(CC)c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H15NO3S.Na/c1-3-11(4-2)9-6-5-7-10(8-9)15(12,13)14;/h5-8H,3-4H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyYERLJJDMKZJPBL-UHFFFAOYSA-M
MW251.28 g/mol
LogP-1.56
Rot. Bonds4

About sodium 3-(diethylamino)benzenesulfonate

sodium 3-(diethylamino)benzenesulfonate (PubChem CID 23669136) has the molecular formula C10H14NNaO3S and a molecular weight of 251.28 g/mol. Its IUPAC name is sodium 3-(diethylamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 3-(diethylamino)benzenesulfonate
PubChem CID23669136
Molecular FormulaC10H14NNaO3S
Molecular Weight251.28 g/mol
Exact Mass251.06
IUPAC Namesodium 3-(diethylamino)benzenesulfonate
SMILESCCN(CC)c1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C10H15NO3S.Na/c1-3-11(4-2)9-6-5-7-10(8-9)15(12,13)14;/h5-8H,3-4H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyYERLJJDMKZJPBL-UHFFFAOYSA-M
XLogP-1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
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 sodium 3-(diethylamino)benzenesulfonate?
The IUPAC name of sodium 3-(diethylamino)benzenesulfonate (CID 23669136) is sodium 3-(diethylamino)benzenesulfonate.
What is the SMILES notation for sodium 3-(diethylamino)benzenesulfonate?
The canonical SMILES for sodium 3-(diethylamino)benzenesulfonate is CCN(CC)c1cccc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-(diethylamino)benzenesulfonate?
The InChIKey is YERLJJDMKZJPBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO3S.Na/c1-3-11(4-2)9-6-5-7-10(8-9)15(12,13)14;/h5-8H,3-4H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 3-(diethylamino)benzenesulfonate?
sodium 3-(diethylamino)benzenesulfonate has a molecular weight of 251.28 g/mol, XLogP of -1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(diethylamino)benzenesulfonate is sourced from PubChem (CID 23669136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).