1H-indole-3-sulfonic acid

C8H7NO3S — CID 12904055

IUPAC1H-indole-3-sulfonic acid
SMILESO=S(=O)(O)c1c[nH]c2ccccc12
InChIInChI=1S/C8H7NO3S/c10-13(11,12)8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKeyMBGDTSHOGKMEKH-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.41
Rot. Bonds1

About 1H-indole-3-sulfonic acid

1H-indole-3-sulfonic acid (PubChem CID 12904055) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 1H-indole-3-sulfonic acid.

Molecular Properties

Compound Name1H-indole-3-sulfonic acid
PubChem CID12904055
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name1H-indole-3-sulfonic acid
SMILESO=S(=O)(O)c1c[nH]c2ccccc12
InChIInChI=1S/C8H7NO3S/c10-13(11,12)8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChIKeyMBGDTSHOGKMEKH-UHFFFAOYSA-N
XLogP1.41
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1H-indole-3-sulfonic 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

Indole
CID 798
Skatole
CID 6736
Tryptamine
CID 1150
Sumatriptan
CID 5358
Tryptaminium
CID 3985862
N-(2-(3-Indolyl)ethyl)-P-toluenesulfonamide
CID 2737722
5-Fluoroindole
CID 67861
1H-Indol-6-ylboronic acid
CID 2763205
3-ethyl-1H-indole
CID 324305
1-(Phenylsulfonyl)-1H-indole
CID 315017
Indole-3-acetaldoxime
CID 5371769
(Z)-indol-3-ylacetaldoxime
CID 5459978

Frequently Asked Questions

What is the IUPAC name of 1H-indole-3-sulfonic acid?
The IUPAC name of 1H-indole-3-sulfonic acid (CID 12904055) is 1H-indole-3-sulfonic acid.
What is the SMILES notation for 1H-indole-3-sulfonic acid?
The canonical SMILES for 1H-indole-3-sulfonic acid is O=S(=O)(O)c1c[nH]c2ccccc12.
What is the InChIKey of 1H-indole-3-sulfonic acid?
The InChIKey is MBGDTSHOGKMEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c10-13(11,12)8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12).
What are the key properties of 1H-indole-3-sulfonic acid?
1H-indole-3-sulfonic acid has a molecular weight of 197.22 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-3-sulfonic acid is sourced from PubChem (CID 12904055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).