sodium 2-amino-5-sulfobenzenesulfonate

C6H6NNaO6S2 — CID 53470623

IUPACsodium 2-amino-5-sulfobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)O)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H7NO6S2.Na/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyJYKSCWRCLLNCHG-UHFFFAOYSA-M
MW275.24 g/mol
LogP-3.58
Rot. Bonds2

About sodium 2-amino-5-sulfobenzenesulfonate

sodium 2-amino-5-sulfobenzenesulfonate (PubChem CID 53470623) has the molecular formula C6H6NNaO6S2 and a molecular weight of 275.24 g/mol. Its IUPAC name is sodium 2-amino-5-sulfobenzenesulfonate.

Molecular Properties

Compound Namesodium 2-amino-5-sulfobenzenesulfonate
PubChem CID53470623
Molecular FormulaC6H6NNaO6S2
Molecular Weight275.24 g/mol
Exact Mass274.95
IUPAC Namesodium 2-amino-5-sulfobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)O)cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H7NO6S2.Na/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyJYKSCWRCLLNCHG-UHFFFAOYSA-M
XLogP-3.58
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 5-3.58
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

2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
lithium 2,5-diaminobenzenesulfonate
CID 101305300
4-amino-3-bromobenzenesulfonic acid
CID 18398323
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
potassium 2-amino-5-sulfobenzoate
CID 101305590
4-amino-3-ethenylbenzenesulfonic acid
CID 59131566
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680

Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-5-sulfobenzenesulfonate?
The IUPAC name of sodium 2-amino-5-sulfobenzenesulfonate (CID 53470623) is sodium 2-amino-5-sulfobenzenesulfonate.
What is the SMILES notation for sodium 2-amino-5-sulfobenzenesulfonate?
The canonical SMILES for sodium 2-amino-5-sulfobenzenesulfonate is Nc1ccc(S(=O)(=O)O)cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-amino-5-sulfobenzenesulfonate?
The InChIKey is JYKSCWRCLLNCHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO6S2.Na/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-amino-5-sulfobenzenesulfonate?
sodium 2-amino-5-sulfobenzenesulfonate has a molecular weight of 275.24 g/mol, XLogP of -3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-5-sulfobenzenesulfonate is sourced from PubChem (CID 53470623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).