(1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate

C6H9NO4S — CID 174342848

IUPAC(1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate
SMILESNC1(OS(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C6H9NO4S/c7-6(11-12(8,9)10)4-2-1-3-5-6/h1-4H,5,7H2,(H,8,9,10)
InChIKeySATNNKRPDGXMAJ-UHFFFAOYSA-N
MW191.21 g/mol
LogP-0.02
Rot. Bonds2

About (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate

(1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate (PubChem CID 174342848) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate
PubChem CID174342848
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name(1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate
SMILESNC1(OS(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C6H9NO4S/c7-6(11-12(8,9)10)4-2-1-3-5-6/h1-4H,5,7H2,(H,8,9,10)
InChIKeySATNNKRPDGXMAJ-UHFFFAOYSA-N
XLogP-0.02
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

p-Hydroxy sulfanilic acid
CID 129774805
(4-Amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate
CID 140971390
5-Hydroxy-5-(sulfamoylamino)cyclohexa-1,3-diene
CID 142804989
1,4-Diaminocyclohexa-2,4-dien-1-ol;sulfuric acid
CID 175492815

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate?
The IUPAC name of (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate (CID 174342848) is (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate.
What is the SMILES notation for (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate?
The canonical SMILES for (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate is NC1(OS(=O)(=O)O)C=CC=CC1.
What is the InChIKey of (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate?
The InChIKey is SATNNKRPDGXMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4S/c7-6(11-12(8,9)10)4-2-1-3-5-6/h1-4H,5,7H2,(H,8,9,10).
What are the key properties of (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate?
(1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate has a molecular weight of 191.21 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate is sourced from PubChem (CID 174342848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).