3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid

C17H19NO3S — CID 59991261

IUPAC3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2CCCS(=O)(=O)O
InChIInChI=1S/C17H19NO3S/c1-12-4-6-16-14(10-12)15-11-13(2)5-7-17(15)18(16)8-3-9-22(19,20)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20,21)
InChIKeyGLKJGXVJWIZTOT-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.69
Rot. Bonds4

About 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid

3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid (PubChem CID 59991261) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid
PubChem CID59991261
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2CCCS(=O)(=O)O
InChIInChI=1S/C17H19NO3S/c1-12-4-6-16-14(10-12)15-11-13(2)5-7-17(15)18(16)8-3-9-22(19,20)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20,21)
InChIKeyGLKJGXVJWIZTOT-UHFFFAOYSA-N
XLogP3.69
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,6-dimethylcarbazol-9-yl)propane-1-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

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid (CID 59991261) is 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid is Cc1ccc2c(c1)c1cc(C)ccc1n2CCCS(=O)(=O)O.
What is the InChIKey of 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid?
The InChIKey is GLKJGXVJWIZTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-4-6-16-14(10-12)15-11-13(2)5-7-17(15)18(16)8-3-9-22(19,20)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid?
3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid has a molecular weight of 317.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethylcarbazol-9-yl)propane-1-sulfonic acid is sourced from PubChem (CID 59991261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).