[(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate

C7H11NO5S — CID 124638494

IUPAC[(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate
SMILESC[C@H]1C=CC(N)=C[C@@]1(O)OS(=O)(=O)O
InChIInChI=1S/C7H11NO5S/c1-5-2-3-6(8)4-7(5,9)13-14(10,11)12/h2-5,9H,8H2,1H3,(H,10,11,12)/t5-,7+/m0/s1
InChIKeyOAIITIMQIDEARW-CAHLUQPWSA-N
MW221.23 g/mol
LogP-0.46
Rot. Bonds2

About [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate

[(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate (PubChem CID 124638494) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate
PubChem CID124638494
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name[(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate
SMILESC[C@H]1C=CC(N)=C[C@@]1(O)OS(=O)(=O)O
InChIInChI=1S/C7H11NO5S/c1-5-2-3-6(8)4-7(5,9)13-14(10,11)12/h2-5,9H,8H2,1H3,(H,10,11,12)/t5-,7+/m0/s1
InChIKeyOAIITIMQIDEARW-CAHLUQPWSA-N
XLogP-0.46
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate?
The IUPAC name of [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate (CID 124638494) is [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate.
What is the SMILES notation for [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate?
The canonical SMILES for [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate is C[C@H]1C=CC(N)=C[C@@]1(O)OS(=O)(=O)O.
What is the InChIKey of [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate?
The InChIKey is OAIITIMQIDEARW-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-5-2-3-6(8)4-7(5,9)13-14(10,11)12/h2-5,9H,8H2,1H3,(H,10,11,12)/t5-,7+/m0/s1.
What are the key properties of [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate?
[(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate has a molecular weight of 221.23 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-3-amino-1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl] hydrogen sulfate is sourced from PubChem (CID 124638494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).