disodium;2-amino-6-oxido-4-sulfobenzoate

C7H5NNa2O6S — CID 101305670

IUPACdisodium;2-amino-6-oxido-4-sulfobenzoate
SMILESNc1cc(S(=O)(=O)O)cc([O-])c1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H7NO6S.2Na/c8-4-1-3(15(12,13)14)2-5(9)6(4)7(10)11;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyYLMNOVBMOPDPOF-UHFFFAOYSA-L
MW277.17 g/mol
LogP-8.04
Rot. Bonds2

About disodium;2-amino-6-oxido-4-sulfobenzoate

disodium;2-amino-6-oxido-4-sulfobenzoate (PubChem CID 101305670) has the molecular formula C7H5NNa2O6S and a molecular weight of 277.17 g/mol. Its IUPAC name is disodium;2-amino-6-oxido-4-sulfobenzoate.

Molecular Properties

Compound Namedisodium;2-amino-6-oxido-4-sulfobenzoate
PubChem CID101305670
Molecular FormulaC7H5NNa2O6S
Molecular Weight277.17 g/mol
Exact Mass276.96
IUPAC Namedisodium;2-amino-6-oxido-4-sulfobenzoate
SMILESNc1cc(S(=O)(=O)O)cc([O-])c1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H7NO6S.2Na/c8-4-1-3(15(12,13)14)2-5(9)6(4)7(10)11;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyYLMNOVBMOPDPOF-UHFFFAOYSA-L
XLogP-8.04
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 5-8.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-amino-2-carboxy-5-sulfophenolate
CID 101305634
disodium;4-amino-2-oxido-6-sulfobenzoate
CID 101305665
dipotassium;3-amino-2-oxido-5-sulfobenzoate
CID 101305673
disodium;4-amino-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102059922
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
potassium 2-amino-5-sulfobenzoate
CID 101305590
potassium 3,5-disulfobenzoate
CID 163417377
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
CID 159296954
CID 159296954
6-amino-3-sulfonaphthalen-1-olate
CID 163421905
disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
CID 20514680
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765

Frequently Asked Questions

What is the IUPAC name of disodium;2-amino-6-oxido-4-sulfobenzoate?
The IUPAC name of disodium;2-amino-6-oxido-4-sulfobenzoate (CID 101305670) is disodium;2-amino-6-oxido-4-sulfobenzoate.
What is the SMILES notation for disodium;2-amino-6-oxido-4-sulfobenzoate?
The canonical SMILES for disodium;2-amino-6-oxido-4-sulfobenzoate is Nc1cc(S(=O)(=O)O)cc([O-])c1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-amino-6-oxido-4-sulfobenzoate?
The InChIKey is YLMNOVBMOPDPOF-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H7NO6S.2Na/c8-4-1-3(15(12,13)14)2-5(9)6(4)7(10)11;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;2-amino-6-oxido-4-sulfobenzoate?
disodium;2-amino-6-oxido-4-sulfobenzoate has a molecular weight of 277.17 g/mol, XLogP of -8.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-amino-6-oxido-4-sulfobenzoate is sourced from PubChem (CID 101305670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).