sodium (2-methoxyanilino)methanesulfonate

C8H10NNaO4S — CID 23668638

IUPACsodium (2-methoxyanilino)methanesulfonate
SMILESCOc1ccccc1NCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H11NO4S.Na/c1-13-8-5-3-2-4-7(8)9-6-14(10,11)12;/h2-5,9H,6H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyABDADCJADOXDLS-UHFFFAOYSA-M
MW239.23 g/mol
LogP-2.39
Rot. Bonds4

About sodium (2-methoxyanilino)methanesulfonate

sodium (2-methoxyanilino)methanesulfonate (PubChem CID 23668638) has the molecular formula C8H10NNaO4S and a molecular weight of 239.23 g/mol. Its IUPAC name is sodium (2-methoxyanilino)methanesulfonate.

Molecular Properties

Compound Namesodium (2-methoxyanilino)methanesulfonate
PubChem CID23668638
Molecular FormulaC8H10NNaO4S
Molecular Weight239.23 g/mol
Exact Mass239.02
IUPAC Namesodium (2-methoxyanilino)methanesulfonate
SMILESCOc1ccccc1NCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H11NO4S.Na/c1-13-8-5-3-2-4-7(8)9-6-14(10,11)12;/h2-5,9H,6H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyABDADCJADOXDLS-UHFFFAOYSA-M
XLogP-2.39
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2-methoxyanilino)methanesulfonate?
The IUPAC name of sodium (2-methoxyanilino)methanesulfonate (CID 23668638) is sodium (2-methoxyanilino)methanesulfonate.
What is the SMILES notation for sodium (2-methoxyanilino)methanesulfonate?
The canonical SMILES for sodium (2-methoxyanilino)methanesulfonate is COc1ccccc1NCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2-methoxyanilino)methanesulfonate?
The InChIKey is ABDADCJADOXDLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO4S.Na/c1-13-8-5-3-2-4-7(8)9-6-14(10,11)12;/h2-5,9H,6H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium (2-methoxyanilino)methanesulfonate?
sodium (2-methoxyanilino)methanesulfonate has a molecular weight of 239.23 g/mol, XLogP of -2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-methoxyanilino)methanesulfonate is sourced from PubChem (CID 23668638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).