barium(2+);1H-indol-3-ylmethanesulfonic acid

C9H9BaNO3S+2 — CID 54605499

IUPACbarium(2+);1H-indol-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1c[nH]c2ccccc12.[Ba+2]
InChIInChI=1S/C9H9NO3S.Ba/c11-14(12,13)6-7-5-10-9-4-2-1-3-8(7)9;/h1-5,10H,6H2,(H,11,12,13);/q;+2
InChIKeyKZQNHBHRRSYUCW-UHFFFAOYSA-N
MW348.57 g/mol
LogP1.17
Rot. Bonds2

About barium(2+);1H-indol-3-ylmethanesulfonic acid

barium(2+);1H-indol-3-ylmethanesulfonic acid (PubChem CID 54605499) has the molecular formula C9H9BaNO3S+2 and a molecular weight of 348.57 g/mol. Its IUPAC name is barium(2+);1H-indol-3-ylmethanesulfonic acid.

Molecular Properties

Compound Namebarium(2+);1H-indol-3-ylmethanesulfonic acid
PubChem CID54605499
Molecular FormulaC9H9BaNO3S+2
Molecular Weight348.57 g/mol
Exact Mass348.93
IUPAC Namebarium(2+);1H-indol-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1c[nH]c2ccccc12.[Ba+2]
InChIInChI=1S/C9H9NO3S.Ba/c11-14(12,13)6-7-5-10-9-4-2-1-3-8(7)9;/h1-5,10H,6H2,(H,11,12,13);/q;+2
InChIKeyKZQNHBHRRSYUCW-UHFFFAOYSA-N
XLogP1.17
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.57
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze barium(2+);1H-indol-3-ylmethanesulfonic acid 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

potassium;hydride;1H-indol-3-ol;sulfuric acid
CID 173008142
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
1-(1H-indol-3-ylmethylamino)ethanesulfonic acid
CID 177255984
3-ethyl-1H-indole;methanamine
CID 142222050
CID 87710053
CID 87710053
3-(1H-indol-3-yl)-1-methylsulfonylpropan-1-ol
CID 57297566
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
CID 135044640
CID 135044640
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate
CID 162426255
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738

Frequently Asked Questions

What is the IUPAC name of barium(2+);1H-indol-3-ylmethanesulfonic acid?
The IUPAC name of barium(2+);1H-indol-3-ylmethanesulfonic acid (CID 54605499) is barium(2+);1H-indol-3-ylmethanesulfonic acid.
What is the SMILES notation for barium(2+);1H-indol-3-ylmethanesulfonic acid?
The canonical SMILES for barium(2+);1H-indol-3-ylmethanesulfonic acid is O=S(=O)(O)Cc1c[nH]c2ccccc12.[Ba+2].
What is the InChIKey of barium(2+);1H-indol-3-ylmethanesulfonic acid?
The InChIKey is KZQNHBHRRSYUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S.Ba/c11-14(12,13)6-7-5-10-9-4-2-1-3-8(7)9;/h1-5,10H,6H2,(H,11,12,13);/q;+2.
What are the key properties of barium(2+);1H-indol-3-ylmethanesulfonic acid?
barium(2+);1H-indol-3-ylmethanesulfonic acid has a molecular weight of 348.57 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);1H-indol-3-ylmethanesulfonic acid is sourced from PubChem (CID 54605499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).