sodium 4-(dimethylamino)benzenesulfonate

C8H10NNaO3S — CID 23703126

IUPACsodium 4-(dimethylamino)benzenesulfonate
SMILESCN(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H11NO3S.Na/c1-9(2)7-3-5-8(6-4-7)13(10,11)12;/h3-6H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyDMZUWZNMZRSBOK-UHFFFAOYSA-M
MW223.23 g/mol
LogP-2.34
Rot. Bonds2

About sodium 4-(dimethylamino)benzenesulfonate

sodium 4-(dimethylamino)benzenesulfonate (PubChem CID 23703126) has the molecular formula C8H10NNaO3S and a molecular weight of 223.23 g/mol. Its IUPAC name is sodium 4-(dimethylamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(dimethylamino)benzenesulfonate
PubChem CID23703126
Molecular FormulaC8H10NNaO3S
Molecular Weight223.23 g/mol
Exact Mass223.03
IUPAC Namesodium 4-(dimethylamino)benzenesulfonate
SMILESCN(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H11NO3S.Na/c1-9(2)7-3-5-8(6-4-7)13(10,11)12;/h3-6H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyDMZUWZNMZRSBOK-UHFFFAOYSA-M
XLogP-2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-2.34
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 4-(dimethylamino)benzenesulfonate?
The IUPAC name of sodium 4-(dimethylamino)benzenesulfonate (CID 23703126) is sodium 4-(dimethylamino)benzenesulfonate.
What is the SMILES notation for sodium 4-(dimethylamino)benzenesulfonate?
The canonical SMILES for sodium 4-(dimethylamino)benzenesulfonate is CN(C)c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(dimethylamino)benzenesulfonate?
The InChIKey is DMZUWZNMZRSBOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO3S.Na/c1-9(2)7-3-5-8(6-4-7)13(10,11)12;/h3-6H,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-(dimethylamino)benzenesulfonate?
sodium 4-(dimethylamino)benzenesulfonate has a molecular weight of 223.23 g/mol, XLogP of -2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(dimethylamino)benzenesulfonate is sourced from PubChem (CID 23703126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).