sodium 2-amino-5-chloro-4-sulfophenolate

C6H5ClNNaO4S — CID 101305426

IUPACsodium 2-amino-5-chloro-4-sulfophenolate
SMILESNc1cc(S(=O)(=O)O)c(Cl)cc1[O-].[Na+]
InChIInChI=1S/C6H6ClNO4S.Na/c7-3-1-5(9)4(8)2-6(3)13(10,11)12;/h1-2,9H,8H2,(H,10,11,12);/q;+1/p-1
InChIKeySGXDMMGPHGJINY-UHFFFAOYSA-M
MW245.62 g/mol
LogP-2.75
Rot. Bonds1

About sodium 2-amino-5-chloro-4-sulfophenolate

sodium 2-amino-5-chloro-4-sulfophenolate (PubChem CID 101305426) has the molecular formula C6H5ClNNaO4S and a molecular weight of 245.62 g/mol. Its IUPAC name is sodium 2-amino-5-chloro-4-sulfophenolate.

Molecular Properties

Compound Namesodium 2-amino-5-chloro-4-sulfophenolate
PubChem CID101305426
Molecular FormulaC6H5ClNNaO4S
Molecular Weight245.62 g/mol
Exact Mass244.95
IUPAC Namesodium 2-amino-5-chloro-4-sulfophenolate
SMILESNc1cc(S(=O)(=O)O)c(Cl)cc1[O-].[Na+]
InChIInChI=1S/C6H6ClNO4S.Na/c7-3-1-5(9)4(8)2-6(3)13(10,11)12;/h1-2,9H,8H2,(H,10,11,12);/q;+1/p-1
InChIKeySGXDMMGPHGJINY-UHFFFAOYSA-M
XLogP-2.75
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
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

sodium 4-amino-5-chloro-2-sulfophenolate
CID 101305422
5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437
strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175
4-chloro-6-formylbenzene-1,3-disulfonic acid
CID 163702283
4-amino-2-chloro-5-(dimethylcarbamoyl)benzenesulfonic acid
CID 21411373
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
4-bromo-2,5-dichlorobenzenesulfonic acid
CID 169337234
CID 87064436
CID 87064436
2,5-dichloro-4-fluorobenzenesulfonic acid
CID 86635160
CID 172759722
CID 172759722
4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol
CID 88515963
3-amino-6-chloro-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143063605

Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-5-chloro-4-sulfophenolate?
The IUPAC name of sodium 2-amino-5-chloro-4-sulfophenolate (CID 101305426) is sodium 2-amino-5-chloro-4-sulfophenolate.
What is the SMILES notation for sodium 2-amino-5-chloro-4-sulfophenolate?
The canonical SMILES for sodium 2-amino-5-chloro-4-sulfophenolate is Nc1cc(S(=O)(=O)O)c(Cl)cc1[O-].[Na+].
What is the InChIKey of sodium 2-amino-5-chloro-4-sulfophenolate?
The InChIKey is SGXDMMGPHGJINY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6ClNO4S.Na/c7-3-1-5(9)4(8)2-6(3)13(10,11)12;/h1-2,9H,8H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-amino-5-chloro-4-sulfophenolate?
sodium 2-amino-5-chloro-4-sulfophenolate has a molecular weight of 245.62 g/mol, XLogP of -2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-5-chloro-4-sulfophenolate is sourced from PubChem (CID 101305426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).