sodium 3-amino-2-carboxy-5-sulfophenolate

C7H6NNaO6S — CID 101305634

IUPACsodium 3-amino-2-carboxy-5-sulfophenolate
SMILESNc1cc(S(=O)(=O)O)cc([O-])c1C(=O)O.[Na+]
InChIInChI=1S/C7H7NO6S.Na/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;+1/p-1
InChIKeyFWIQMRFRUQXOKG-UHFFFAOYSA-M
MW255.18 g/mol
LogP-3.71
Rot. Bonds2

About sodium 3-amino-2-carboxy-5-sulfophenolate

sodium 3-amino-2-carboxy-5-sulfophenolate (PubChem CID 101305634) has the molecular formula C7H6NNaO6S and a molecular weight of 255.18 g/mol. Its IUPAC name is sodium 3-amino-2-carboxy-5-sulfophenolate.

Molecular Properties

Compound Namesodium 3-amino-2-carboxy-5-sulfophenolate
PubChem CID101305634
Molecular FormulaC7H6NNaO6S
Molecular Weight255.18 g/mol
Exact Mass254.98
IUPAC Namesodium 3-amino-2-carboxy-5-sulfophenolate
SMILESNc1cc(S(=O)(=O)O)cc([O-])c1C(=O)O.[Na+]
InChIInChI=1S/C7H7NO6S.Na/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;+1/p-1
InChIKeyFWIQMRFRUQXOKG-UHFFFAOYSA-M
XLogP-3.71
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 5-3.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

disodium;2-amino-6-oxido-4-sulfobenzoate
CID 101305670
disodium;4-amino-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102059922
dipotassium;3-amino-2-oxido-5-sulfobenzoate
CID 101305673
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
CID 15250315
disodium;4-amino-2-oxido-6-sulfobenzoate
CID 101305665
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
CID 159296954
CID 159296954
6-amino-3-sulfonaphthalen-1-olate
CID 163421905
7-amino-3H-benzimidazole-5-sulfonic acid
CID 119093071
sodium;3,5-disulfobenzoic acid;hydride
CID 175227594
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765

Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-2-carboxy-5-sulfophenolate?
The IUPAC name of sodium 3-amino-2-carboxy-5-sulfophenolate (CID 101305634) is sodium 3-amino-2-carboxy-5-sulfophenolate.
What is the SMILES notation for sodium 3-amino-2-carboxy-5-sulfophenolate?
The canonical SMILES for sodium 3-amino-2-carboxy-5-sulfophenolate is Nc1cc(S(=O)(=O)O)cc([O-])c1C(=O)O.[Na+].
What is the InChIKey of sodium 3-amino-2-carboxy-5-sulfophenolate?
The InChIKey is FWIQMRFRUQXOKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO6S.Na/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;+1/p-1.
What are the key properties of sodium 3-amino-2-carboxy-5-sulfophenolate?
sodium 3-amino-2-carboxy-5-sulfophenolate has a molecular weight of 255.18 g/mol, XLogP of -3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-2-carboxy-5-sulfophenolate is sourced from PubChem (CID 101305634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).