sodium 5-amino-2-chlorobenzenesulfonate

C6H5ClNNaO3S — CID 102504052

IUPACsodium 5-amino-2-chlorobenzenesulfonate
SMILESNc1ccc(Cl)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H6ClNO3S.Na/c7-5-2-1-4(8)3-6(5)12(9,10)11;/h1-3H,8H2,(H,9,10,11);/q;+1/p-1
InChIKeyHSDXHYNSMBCEEG-UHFFFAOYSA-M
MW229.62 g/mol
LogP-2.17
Rot. Bonds1

About sodium 5-amino-2-chlorobenzenesulfonate

sodium 5-amino-2-chlorobenzenesulfonate (PubChem CID 102504052) has the molecular formula C6H5ClNNaO3S and a molecular weight of 229.62 g/mol. Its IUPAC name is sodium 5-amino-2-chlorobenzenesulfonate.

Molecular Properties

Compound Namesodium 5-amino-2-chlorobenzenesulfonate
PubChem CID102504052
Molecular FormulaC6H5ClNNaO3S
Molecular Weight229.62 g/mol
Exact Mass228.96
IUPAC Namesodium 5-amino-2-chlorobenzenesulfonate
SMILESNc1ccc(Cl)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H6ClNO3S.Na/c7-5-2-1-4(8)3-6(5)12(9,10)11;/h1-3H,8H2,(H,9,10,11);/q;+1/p-1
InChIKeyHSDXHYNSMBCEEG-UHFFFAOYSA-M
XLogP-2.17
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
5-amino-2-chlorobenzenesulfonyl fluoride
CID 54277891
lithium 2,5-diaminobenzenesulfonate
CID 101305300
sodium 2,4-diaminobenzenesulfonate
CID 23678866
dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
CID 23071661
5-amino-2-(2-chlorophenoxy)benzenesulfonate
CID 4161171
sodium 2-chloro-5-(trifluoromethyl)benzenesulfonate
CID 50998749
sodium 2,4,5-trichlorobenzenesulfonate
CID 23673597
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
sodium 2,5-dichloro-4-hydrazinylbenzenesulfonate
CID 23662559
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
CID 18926785

Frequently Asked Questions

What is the IUPAC name of sodium 5-amino-2-chlorobenzenesulfonate?
The IUPAC name of sodium 5-amino-2-chlorobenzenesulfonate (CID 102504052) is sodium 5-amino-2-chlorobenzenesulfonate.
What is the SMILES notation for sodium 5-amino-2-chlorobenzenesulfonate?
The canonical SMILES for sodium 5-amino-2-chlorobenzenesulfonate is Nc1ccc(Cl)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 5-amino-2-chlorobenzenesulfonate?
The InChIKey is HSDXHYNSMBCEEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6ClNO3S.Na/c7-5-2-1-4(8)3-6(5)12(9,10)11;/h1-3H,8H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 5-amino-2-chlorobenzenesulfonate?
sodium 5-amino-2-chlorobenzenesulfonate has a molecular weight of 229.62 g/mol, XLogP of -2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-amino-2-chlorobenzenesulfonate is sourced from PubChem (CID 102504052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).