sodium 2-(4-formyl-N-methylanilino)ethanesulfonate

C10H12NNaO4S — CID 23690083

IUPACsodium 2-(4-formyl-N-methylanilino)ethanesulfonate
SMILESCN(CCS(=O)(=O)[O-])c1ccc(C=O)cc1.[Na+]
InChIInChI=1S/C10H13NO4S.Na/c1-11(6-7-16(13,14)15)10-4-2-9(8-12)3-5-10;/h2-5,8H,6-7H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyCDZKGUNWVIAGNM-UHFFFAOYSA-M
MW265.27 g/mol
LogP-2.52
Rot. Bonds5

About sodium 2-(4-formyl-N-methylanilino)ethanesulfonate

sodium 2-(4-formyl-N-methylanilino)ethanesulfonate (PubChem CID 23690083) has the molecular formula C10H12NNaO4S and a molecular weight of 265.27 g/mol. Its IUPAC name is sodium 2-(4-formyl-N-methylanilino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(4-formyl-N-methylanilino)ethanesulfonate
PubChem CID23690083
Molecular FormulaC10H12NNaO4S
Molecular Weight265.27 g/mol
Exact Mass265.04
IUPAC Namesodium 2-(4-formyl-N-methylanilino)ethanesulfonate
SMILESCN(CCS(=O)(=O)[O-])c1ccc(C=O)cc1.[Na+]
InChIInChI=1S/C10H13NO4S.Na/c1-11(6-7-16(13,14)15)10-4-2-9(8-12)3-5-10;/h2-5,8H,6-7H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyCDZKGUNWVIAGNM-UHFFFAOYSA-M
XLogP-2.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-formyl-N-methylanilino)ethanesulfonate?
The IUPAC name of sodium 2-(4-formyl-N-methylanilino)ethanesulfonate (CID 23690083) is sodium 2-(4-formyl-N-methylanilino)ethanesulfonate.
What is the SMILES notation for sodium 2-(4-formyl-N-methylanilino)ethanesulfonate?
The canonical SMILES for sodium 2-(4-formyl-N-methylanilino)ethanesulfonate is CN(CCS(=O)(=O)[O-])c1ccc(C=O)cc1.[Na+].
What is the InChIKey of sodium 2-(4-formyl-N-methylanilino)ethanesulfonate?
The InChIKey is CDZKGUNWVIAGNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO4S.Na/c1-11(6-7-16(13,14)15)10-4-2-9(8-12)3-5-10;/h2-5,8H,6-7H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(4-formyl-N-methylanilino)ethanesulfonate?
sodium 2-(4-formyl-N-methylanilino)ethanesulfonate has a molecular weight of 265.27 g/mol, XLogP of -2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-formyl-N-methylanilino)ethanesulfonate is sourced from PubChem (CID 23690083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).