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

C6H5ClNNaO4S — CID 101305422

IUPACsodium 4-amino-5-chloro-2-sulfophenolate
SMILESNc1cc(S(=O)(=O)O)c([O-])cc1Cl.[Na+]
InChIInChI=1S/C6H6ClNO4S.Na/c7-3-1-5(9)6(2-4(3)8)13(10,11)12;/h1-2,9H,8H2,(H,10,11,12);/q;+1/p-1
InChIKeyOMDZHKTUJANPPA-UHFFFAOYSA-M
MW245.62 g/mol
LogP-2.75
Rot. Bonds1

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

sodium 4-amino-5-chloro-2-sulfophenolate (PubChem CID 101305422) has the molecular formula C6H5ClNNaO4S and a molecular weight of 245.62 g/mol. Its IUPAC name is sodium 4-amino-5-chloro-2-sulfophenolate.

Molecular Properties

Compound Namesodium 4-amino-5-chloro-2-sulfophenolate
PubChem CID101305422
Molecular FormulaC6H5ClNNaO4S
Molecular Weight245.62 g/mol
Exact Mass244.95
IUPAC Namesodium 4-amino-5-chloro-2-sulfophenolate
SMILESNc1cc(S(=O)(=O)O)c([O-])cc1Cl.[Na+]
InChIInChI=1S/C6H6ClNO4S.Na/c7-3-1-5(9)6(2-4(3)8)13(10,11)12;/h1-2,9H,8H2,(H,10,11,12);/q;+1/p-1
InChIKeyOMDZHKTUJANPPA-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 2-amino-5-chloro-4-sulfophenolate
CID 101305426
potassium 5-amino-2-sulfophenolate
CID 101303999
5-amino-2-chloro-4-methoxybenzenesulfonic acid
CID 154102437
potassium 2-amino-3-chloro-6-sulfophenolate
CID 101305431
4-[(4-amino-2,5-dichlorophenyl)sulfonylamino]benzenesulfonic acid;methane
CID 21401196
disodium;4-amino-2-oxido-6-sulfobenzoate
CID 101305665
4-amino-2,5-dichlorobenzenesulfonyl fluoride
CID 15333361
disodium;6-oxido-7-sulfonaphthalene-2-sulfonate
CID 101310177
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
2,5-diamino-4-sulfobenzoic acid
CID 22399010
strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175

Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-5-chloro-2-sulfophenolate?
The IUPAC name of sodium 4-amino-5-chloro-2-sulfophenolate (CID 101305422) is sodium 4-amino-5-chloro-2-sulfophenolate.
What is the SMILES notation for sodium 4-amino-5-chloro-2-sulfophenolate?
The canonical SMILES for sodium 4-amino-5-chloro-2-sulfophenolate is Nc1cc(S(=O)(=O)O)c([O-])cc1Cl.[Na+].
What is the InChIKey of sodium 4-amino-5-chloro-2-sulfophenolate?
The InChIKey is OMDZHKTUJANPPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6ClNO4S.Na/c7-3-1-5(9)6(2-4(3)8)13(10,11)12;/h1-2,9H,8H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-amino-5-chloro-2-sulfophenolate?
sodium 4-amino-5-chloro-2-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 4-amino-5-chloro-2-sulfophenolate is sourced from PubChem (CID 101305422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).