3-amino-5-chloro-4-hydroxybenzenesulfonic acid

C6H6ClNO4S — CID 22133

IUPAC3-amino-5-chloro-4-hydroxybenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc(Cl)c1O
InChIInChI=1S/C6H6ClNO4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,8H2,(H,10,11,12)
InChIKeyQGTXBWMKRGHPDD-UHFFFAOYSA-N
MW223.64 g/mol
LogP0.87
Rot. Bonds1

About 3-amino-5-chloro-4-hydroxybenzenesulfonic acid

3-amino-5-chloro-4-hydroxybenzenesulfonic acid (PubChem CID 22133) has the molecular formula C6H6ClNO4S and a molecular weight of 223.64 g/mol. Its IUPAC name is 3-amino-5-chloro-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-5-chloro-4-hydroxybenzenesulfonic acid
PubChem CID22133
Molecular FormulaC6H6ClNO4S
Molecular Weight223.64 g/mol
Exact Mass222.97
IUPAC Name3-amino-5-chloro-4-hydroxybenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc(Cl)c1O
InChIInChI=1S/C6H6ClNO4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,8H2,(H,10,11,12)
InChIKeyQGTXBWMKRGHPDD-UHFFFAOYSA-N
XLogP0.87
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.64
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
3,4,5-trihydroxybenzenesulfonic acid
CID 15787789
CID 159296954
CID 159296954
2-amino-6-chloro-4-fluorophenol
CID 11275173
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765
4-tert-butyl-3,5-dichlorobenzenesulfonic acid
CID 134464430
(2,3-dichloro-5-sulfophenyl)chloranium
CID 163879358
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
trisodium;(3Z)-5-amino-3-[(3-chloro-2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;copper
CID 90659662
CID 131877005
CID 131877005
3,5-diamino-2,6-dihydroxybenzenesulfonic acid
CID 141402646

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-amino-5-chloro-4-hydroxybenzenesulfonic acid (CID 22133) is 3-amino-5-chloro-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-amino-5-chloro-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-amino-5-chloro-4-hydroxybenzenesulfonic acid is Nc1cc(S(=O)(=O)O)cc(Cl)c1O.
What is the InChIKey of 3-amino-5-chloro-4-hydroxybenzenesulfonic acid?
The InChIKey is QGTXBWMKRGHPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,8H2,(H,10,11,12).
What are the key properties of 3-amino-5-chloro-4-hydroxybenzenesulfonic acid?
3-amino-5-chloro-4-hydroxybenzenesulfonic acid has a molecular weight of 223.64 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 22133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).