2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol

C6H6N2O6S — CID 58810850

IUPAC2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol
SMILESNc1cc(SOOO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C6H6N2O6S/c7-4-1-3(15-14-13-12)2-5(6(4)9)8(10)11/h1-2,9,12H,7H2
InChIKeyDHXZUICTUZNJMJ-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.31
Rot. Bonds4

About 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol

2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol (PubChem CID 58810850) has the molecular formula C6H6N2O6S and a molecular weight of 234.19 g/mol. Its IUPAC name is 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol.

Molecular Properties

Compound Name2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol
PubChem CID58810850
Molecular FormulaC6H6N2O6S
Molecular Weight234.19 g/mol
Exact Mass233.99
IUPAC Name2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol
SMILESNc1cc(SOOO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C6H6N2O6S/c7-4-1-3(15-14-13-12)2-5(6(4)9)8(10)11/h1-2,9,12H,7H2
InChIKeyDHXZUICTUZNJMJ-UHFFFAOYSA-N
XLogP1.31
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide
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CID 88826081
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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol?
The IUPAC name of 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol (CID 58810850) is 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol.
What is the SMILES notation for 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol?
The canonical SMILES for 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol is Nc1cc(SOOO)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol?
The InChIKey is DHXZUICTUZNJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O6S/c7-4-1-3(15-14-13-12)2-5(6(4)9)8(10)11/h1-2,9,12H,7H2.
What are the key properties of 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol?
2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol has a molecular weight of 234.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-nitro-4-(trioxidanylsulfanyl)phenol is sourced from PubChem (CID 58810850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).