[(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate

C7H11NO5S — CID 98117773

IUPAC[(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate
SMILESCNC1=CC[C@](O)(OS(=O)(=O)O)C=C1
InChIInChI=1S/C7H11NO5S/c1-8-6-2-4-7(9,5-3-6)13-14(10,11)12/h2-4,8-9H,5H2,1H3,(H,10,11,12)/t7-/m1/s1
InChIKeyROMZOYMDNYLQFH-SSDOTTSWSA-N
MW221.23 g/mol
LogP-0.44
Rot. Bonds3

About [(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate

[(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate (PubChem CID 98117773) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is [(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate
PubChem CID98117773
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name[(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate
SMILESCNC1=CC[C@](O)(OS(=O)(=O)O)C=C1
InChIInChI=1S/C7H11NO5S/c1-8-6-2-4-7(9,5-3-6)13-14(10,11)12/h2-4,8-9H,5H2,1H3,(H,10,11,12)/t7-/m1/s1
InChIKeyROMZOYMDNYLQFH-SSDOTTSWSA-N
XLogP-0.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.44
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)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate?
The IUPAC name of [(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate (CID 98117773) is [(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate.
What is the SMILES notation for [(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate?
The canonical SMILES for [(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate is CNC1=CC[C@](O)(OS(=O)(=O)O)C=C1.
What is the InChIKey of [(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate?
The InChIKey is ROMZOYMDNYLQFH-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-8-6-2-4-7(9,5-3-6)13-14(10,11)12/h2-4,8-9H,5H2,1H3,(H,10,11,12)/t7-/m1/s1.
What are the key properties of [(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate?
[(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate has a molecular weight of 221.23 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-4-(methylamino)cyclohexa-2,4-dien-1-yl] hydrogen sulfate is sourced from PubChem (CID 98117773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).