sodium anilino(oxo)methanesulfonate

C7H6NNaO4S — CID 88638376

IUPACsodium anilino(oxo)methanesulfonate
SMILESO=C(Nc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7NO4S.Na/c9-7(13(10,11)12)8-6-4-2-1-3-5-6;/h1-5H,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyXHEPEDLKFHVHBH-UHFFFAOYSA-M
MW223.19 g/mol
LogP-2.23
Rot. Bonds1

About sodium anilino(oxo)methanesulfonate

sodium anilino(oxo)methanesulfonate (PubChem CID 88638376) has the molecular formula C7H6NNaO4S and a molecular weight of 223.19 g/mol. Its IUPAC name is sodium anilino(oxo)methanesulfonate.

Molecular Properties

Compound Namesodium anilino(oxo)methanesulfonate
PubChem CID88638376
Molecular FormulaC7H6NNaO4S
Molecular Weight223.19 g/mol
Exact Mass222.99
IUPAC Namesodium anilino(oxo)methanesulfonate
SMILESO=C(Nc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H7NO4S.Na/c9-7(13(10,11)12)8-6-4-2-1-3-5-6;/h1-5H,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyXHEPEDLKFHVHBH-UHFFFAOYSA-M
XLogP-2.23
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium anilino(oxo)methanesulfonate?
The IUPAC name of sodium anilino(oxo)methanesulfonate (CID 88638376) is sodium anilino(oxo)methanesulfonate.
What is the SMILES notation for sodium anilino(oxo)methanesulfonate?
The canonical SMILES for sodium anilino(oxo)methanesulfonate is O=C(Nc1ccccc1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium anilino(oxo)methanesulfonate?
The InChIKey is XHEPEDLKFHVHBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4S.Na/c9-7(13(10,11)12)8-6-4-2-1-3-5-6;/h1-5H,(H,8,9)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium anilino(oxo)methanesulfonate?
sodium anilino(oxo)methanesulfonate has a molecular weight of 223.19 g/mol, XLogP of -2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium anilino(oxo)methanesulfonate is sourced from PubChem (CID 88638376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).