sodium (4-sulfobenzoyl)azanide

C7H6NNaO4S — CID 140977199

IUPACsodium (4-sulfobenzoyl)azanide
SMILES[NH-]C(=O)c1ccc(S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C7H7NO4S.Na/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H3,8,9,10,11,12);/q;+1/p-1
InChIKeyMPWUNKNHCOHXGD-UHFFFAOYSA-M
MW223.19 g/mol
LogP-1.87
Rot. Bonds2

About sodium (4-sulfobenzoyl)azanide

sodium (4-sulfobenzoyl)azanide (PubChem CID 140977199) has the molecular formula C7H6NNaO4S and a molecular weight of 223.19 g/mol. Its IUPAC name is sodium (4-sulfobenzoyl)azanide.

Molecular Properties

Compound Namesodium (4-sulfobenzoyl)azanide
PubChem CID140977199
Molecular FormulaC7H6NNaO4S
Molecular Weight223.19 g/mol
Exact Mass222.99
IUPAC Namesodium (4-sulfobenzoyl)azanide
SMILES[NH-]C(=O)c1ccc(S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C7H7NO4S.Na/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H3,8,9,10,11,12);/q;+1/p-1
InChIKeyMPWUNKNHCOHXGD-UHFFFAOYSA-M
XLogP-1.87
TPSA95.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-1.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-sulfobenzoyl)azanide?
The IUPAC name of sodium (4-sulfobenzoyl)azanide (CID 140977199) is sodium (4-sulfobenzoyl)azanide.
What is the SMILES notation for sodium (4-sulfobenzoyl)azanide?
The canonical SMILES for sodium (4-sulfobenzoyl)azanide is [NH-]C(=O)c1ccc(S(=O)(=O)O)cc1.[Na+].
What is the InChIKey of sodium (4-sulfobenzoyl)azanide?
The InChIKey is MPWUNKNHCOHXGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO4S.Na/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H3,8,9,10,11,12);/q;+1/p-1.
What are the key properties of sodium (4-sulfobenzoyl)azanide?
sodium (4-sulfobenzoyl)azanide has a molecular weight of 223.19 g/mol, XLogP of -1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-sulfobenzoyl)azanide is sourced from PubChem (CID 140977199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).