[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate

C9H11NO4S — CID 59408283

IUPAC[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate
SMILES[NH3+][C@H]1c2ccccc2C[C@@H]1OS(=O)(=O)[O-]
InChIInChI=1S/C9H11NO4S/c10-9-7-4-2-1-3-6(7)5-8(9)14-15(11,12)13/h1-4,8-9H,5,10H2,(H,11,12,13)/t8-,9-/m0/s1
InChIKeyCVHRBCTWPRIDRU-IUCAKERBSA-N
MW229.26 g/mol
LogP-0.63
Rot. Bonds2

About [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate

[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate (PubChem CID 59408283) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate.

Molecular Properties

Compound Name[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate
PubChem CID59408283
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate
SMILES[NH3+][C@H]1c2ccccc2C[C@@H]1OS(=O)(=O)[O-]
InChIInChI=1S/C9H11NO4S/c10-9-7-4-2-1-3-6(7)5-8(9)14-15(11,12)13/h1-4,8-9H,5,10H2,(H,11,12,13)/t8-,9-/m0/s1
InChIKeyCVHRBCTWPRIDRU-IUCAKERBSA-N
XLogP-0.63
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate
CID 87314664
(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
CID 15611135
N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 95318308
[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate
CID 58286683
[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate
CID 11174060
(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)
CID 134926582
7-bicyclo[4.2.0]octa-1,3,5-trienylazanium
CID 4235727
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
1-methyl-2,3-dihydro-1H-indene-2-sulfonyl chloride
CID 164654698
(1S,2S)-1,2-dimethoxy-2,3-dihydro-1H-indene
CID 23270875
(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
CID 88682466
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684490

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate?
The IUPAC name of [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate (CID 59408283) is [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate.
What is the SMILES notation for [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate?
The canonical SMILES for [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate is [NH3+][C@H]1c2ccccc2C[C@@H]1OS(=O)(=O)[O-].
What is the InChIKey of [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate?
The InChIKey is CVHRBCTWPRIDRU-IUCAKERBSA-N. The full InChI is InChI=1S/C9H11NO4S/c10-9-7-4-2-1-3-6(7)5-8(9)14-15(11,12)13/h1-4,8-9H,5,10H2,(H,11,12,13)/t8-,9-/m0/s1.
What are the key properties of [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate?
[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate has a molecular weight of 229.26 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate is sourced from PubChem (CID 59408283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).