16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid

C17H12O3S — CID 15277895

IUPAC16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid
SMILESCc1c2ccccc3c(S(=O)(=O)O)c4ccccc1c4c23
InChIInChI=1S/C17H12O3S/c1-10-11-6-2-4-8-13-15(11)16-12(10)7-3-5-9-14(16)17(13)21(18,19)20/h2-9H,1H3,(H,18,19,20)
InChIKeyASIDEGIDLOHIQH-UHFFFAOYSA-N
MW296.35 g/mol
LogP4.14
Rot. Bonds1

About 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid

16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid (PubChem CID 15277895) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid.

Molecular Properties

Compound Name16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid
PubChem CID15277895
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Name16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid
SMILESCc1c2ccccc3c(S(=O)(=O)O)c4ccccc1c4c23
InChIInChI=1S/C17H12O3S/c1-10-11-6-2-4-8-13-15(11)16-12(10)7-3-5-9-14(16)17(13)21(18,19)20/h2-9H,1H3,(H,18,19,20)
InChIKeyASIDEGIDLOHIQH-UHFFFAOYSA-N
XLogP4.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azulene(4)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-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 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid?
The IUPAC name of 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid (CID 15277895) is 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid.
What is the SMILES notation for 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid?
The canonical SMILES for 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid is Cc1c2ccccc3c(S(=O)(=O)O)c4ccccc1c4c23.
What is the InChIKey of 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid?
The InChIKey is ASIDEGIDLOHIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S/c1-10-11-6-2-4-8-13-15(11)16-12(10)7-3-5-9-14(16)17(13)21(18,19)20/h2-9H,1H3,(H,18,19,20).
What are the key properties of 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid?
16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid has a molecular weight of 296.35 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid is sourced from PubChem (CID 15277895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).