sodium;hydride;3-sulfobenzoic acid

C7H7NaO5S — CID 172995778

IUPACsodium;hydride;3-sulfobenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C7H6O5S.Na.H/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;/q;+1;-1
InChIKeyNCNLGZWBFJAKHC-UHFFFAOYSA-N
MW226.19 g/mol
LogP-2.25
Rot. Bonds2

About sodium;hydride;3-sulfobenzoic acid

sodium;hydride;3-sulfobenzoic acid (PubChem CID 172995778) has the molecular formula C7H7NaO5S and a molecular weight of 226.19 g/mol. Its IUPAC name is sodium;hydride;3-sulfobenzoic acid.

Molecular Properties

Compound Namesodium;hydride;3-sulfobenzoic acid
PubChem CID172995778
Molecular FormulaC7H7NaO5S
Molecular Weight226.19 g/mol
Exact Mass225.99
IUPAC Namesodium;hydride;3-sulfobenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C7H6O5S.Na.H/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;/q;+1;-1
InChIKeyNCNLGZWBFJAKHC-UHFFFAOYSA-N
XLogP-2.25
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-sulfobenzoic acid?
The IUPAC name of sodium;hydride;3-sulfobenzoic acid (CID 172995778) is sodium;hydride;3-sulfobenzoic acid.
What is the SMILES notation for sodium;hydride;3-sulfobenzoic acid?
The canonical SMILES for sodium;hydride;3-sulfobenzoic acid is O=C(O)c1cccc(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-sulfobenzoic acid?
The InChIKey is NCNLGZWBFJAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.Na.H/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-4H,(H,8,9)(H,10,11,12);;/q;+1;-1.
What are the key properties of sodium;hydride;3-sulfobenzoic acid?
sodium;hydride;3-sulfobenzoic acid has a molecular weight of 226.19 g/mol, XLogP of -2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-sulfobenzoic acid is sourced from PubChem (CID 172995778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).