[(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate

C6H9NO5S — CID 124638386

IUPAC[(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate
SMILESNC1=CC[C@@](O)(OS(=O)(=O)O)C=C1
InChIInChI=1S/C6H9NO5S/c7-5-1-3-6(8,4-2-5)12-13(9,10)11/h1-3,8H,4,7H2,(H,9,10,11)/t6-/m0/s1
InChIKeySYHVZUBNLZERME-LURJTMIESA-N
MW207.21 g/mol
LogP-0.70
Rot. Bonds2

About [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate

[(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate (PubChem CID 124638386) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate
PubChem CID124638386
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Name[(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate
SMILESNC1=CC[C@@](O)(OS(=O)(=O)O)C=C1
InChIInChI=1S/C6H9NO5S/c7-5-1-3-6(8,4-2-5)12-13(9,10)11/h1-3,8H,4,7H2,(H,9,10,11)/t6-/m0/s1
InChIKeySYHVZUBNLZERME-LURJTMIESA-N
XLogP-0.70
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.70
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 [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate?
The IUPAC name of [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate (CID 124638386) is [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate.
What is the SMILES notation for [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate?
The canonical SMILES for [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate is NC1=CC[C@@](O)(OS(=O)(=O)O)C=C1.
What is the InChIKey of [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate?
The InChIKey is SYHVZUBNLZERME-LURJTMIESA-N. The full InChI is InChI=1S/C6H9NO5S/c7-5-1-3-6(8,4-2-5)12-13(9,10)11/h1-3,8H,4,7H2,(H,9,10,11)/t6-/m0/s1.
What are the key properties of [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate?
[(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate has a molecular weight of 207.21 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-amino-1-hydroxycyclohexa-2,4-dien-1-yl] hydrogen sulfate is sourced from PubChem (CID 124638386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).