4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol

C13H15ClN2O7S2 — CID 88515963

IUPAC4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(O)c(N)c1.Nc1cc(Cl)c(S(=O)(=O)O)cc1O
InChIInChI=1S/C7H9NO3S.C6H6ClNO4S/c1-12(10,11)5-2-3-7(9)6(8)4-5;7-3-1-4(8)5(9)2-6(3)13(10,11)12/h2-4,9H,8H2,1H3;1-2,9H,8H2,(H,10,11,12)
InChIKeyPSLWEARIHJFBCZ-UHFFFAOYSA-N
MW410.86 g/mol
LogP1.25
Rot. Bonds2

About 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol

4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol (PubChem CID 88515963) has the molecular formula C13H15ClN2O7S2 and a molecular weight of 410.86 g/mol. Its IUPAC name is 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol.

Molecular Properties

Compound Name4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol
PubChem CID88515963
Molecular FormulaC13H15ClN2O7S2
Molecular Weight410.86 g/mol
Exact Mass410.00
IUPAC Name4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(O)c(N)c1.Nc1cc(Cl)c(S(=O)(=O)O)cc1O
InChIInChI=1S/C7H9NO3S.C6H6ClNO4S/c1-12(10,11)5-2-3-7(9)6(8)4-5;7-3-1-4(8)5(9)2-6(3)13(10,11)12/h2-4,9H,8H2,1H3;1-2,9H,8H2,(H,10,11,12)
InChIKeyPSLWEARIHJFBCZ-UHFFFAOYSA-N
XLogP1.25
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_no_alk_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol?
The IUPAC name of 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol (CID 88515963) is 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol.
What is the SMILES notation for 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol?
The canonical SMILES for 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol is CS(=O)(=O)c1ccc(O)c(N)c1.Nc1cc(Cl)c(S(=O)(=O)O)cc1O.
What is the InChIKey of 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol?
The InChIKey is PSLWEARIHJFBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S.C6H6ClNO4S/c1-12(10,11)5-2-3-7(9)6(8)4-5;7-3-1-4(8)5(9)2-6(3)13(10,11)12/h2-4,9H,8H2,1H3;1-2,9H,8H2,(H,10,11,12).
What are the key properties of 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol?
4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol has a molecular weight of 410.86 g/mol, XLogP of 1.25, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-5-hydroxybenzenesulfonic acid;2-amino-4-methylsulfonylphenol is sourced from PubChem (CID 88515963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).