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

C7H5NNa2O6S — CID 101305665

IUPACdisodium;4-amino-2-oxido-6-sulfobenzoate
SMILESNc1cc([O-])c(C(=O)[O-])c(S(=O)(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/C7H7NO6S.2Na/c8-3-1-4(9)6(7(10)11)5(2-3)15(12,13)14;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyFMFJBQBUDCQBMY-UHFFFAOYSA-L
MW277.16 g/mol
LogP-8.04
Rot. Bonds2

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

disodium;4-amino-2-oxido-6-sulfobenzoate (PubChem CID 101305665) has the molecular formula C7H5NNa2O6S and a molecular weight of 277.16 g/mol. Its IUPAC name is disodium;4-amino-2-oxido-6-sulfobenzoate.

Molecular Properties

Compound Namedisodium;4-amino-2-oxido-6-sulfobenzoate
PubChem CID101305665
Molecular FormulaC7H5NNa2O6S
Molecular Weight277.16 g/mol
Exact Mass276.96
IUPAC Namedisodium;4-amino-2-oxido-6-sulfobenzoate
SMILESNc1cc([O-])c(C(=O)[O-])c(S(=O)(=O)O)c1.[Na+].[Na+]
InChIInChI=1S/C7H7NO6S.2Na/c8-3-1-4(9)6(7(10)11)5(2-3)15(12,13)14;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKeyFMFJBQBUDCQBMY-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 ≤ 500277.16
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

disodium;2-amino-6-oxido-4-sulfobenzoate
CID 101305670
potassium 5-amino-2-sulfophenolate
CID 101303999
5-amino-2-hydroxy-3-sulfobenzoic acid;azane
CID 88831119
sodium 3-amino-2-carboxy-5-sulfophenolate
CID 101305634
sodium 2-amino-5-chloro-4-sulfophenolate
CID 101305426
sodium 4-amino-5-chloro-2-sulfophenolate
CID 101305422
dipotassium;3-amino-2-oxido-5-sulfobenzoate
CID 101305673
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
trisodium;4-[(4-amino-2-chloro-6-sulfophenyl)diazenyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
CID 102514038
disodium bis(2-sulfonaphthalene-1-carboxylate)
CID 162184312
sodium;7-amino-5-sulfonaphthalene-1-sulfonate;hydride;hydron
CID 173209773
tetrakis(3-sulfophthalate);bis(titanium(4+))
CID 162095453

Frequently Asked Questions

What is the IUPAC name of disodium;4-amino-2-oxido-6-sulfobenzoate?
The IUPAC name of disodium;4-amino-2-oxido-6-sulfobenzoate (CID 101305665) is disodium;4-amino-2-oxido-6-sulfobenzoate.
What is the SMILES notation for disodium;4-amino-2-oxido-6-sulfobenzoate?
The canonical SMILES for disodium;4-amino-2-oxido-6-sulfobenzoate is Nc1cc([O-])c(C(=O)[O-])c(S(=O)(=O)O)c1.[Na+].[Na+].
What is the InChIKey of disodium;4-amino-2-oxido-6-sulfobenzoate?
The InChIKey is FMFJBQBUDCQBMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H7NO6S.2Na/c8-3-1-4(9)6(7(10)11)5(2-3)15(12,13)14;;/h1-2,9H,8H2,(H,10,11)(H,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;4-amino-2-oxido-6-sulfobenzoate?
disodium;4-amino-2-oxido-6-sulfobenzoate has a molecular weight of 277.16 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;4-amino-2-oxido-6-sulfobenzoate is sourced from PubChem (CID 101305665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).