9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide

C16H12O4S2 — CID 822348

IUPAC9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide
SMILESO=S1(=O)c2ccccc2C2C1C1c3ccccc3S(=O)(=O)C21
InChIInChI=1S/C16H12O4S2/c17-21(18)11-7-3-1-5-9(11)13-15(21)14-10-6-2-4-8-12(10)22(19,20)16(13)14/h1-8,13-16H
InChIKeyIQZFZXBGCBIKBO-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.88
Rot. Bonds

About 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide

9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide (PubChem CID 822348) has the molecular formula C16H12O4S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide.

Molecular Properties

Compound Name9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide
PubChem CID822348
Molecular FormulaC16H12O4S2
Molecular Weight332.40 g/mol
Exact Mass332.02
IUPAC Name9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide
SMILESO=S1(=O)c2ccccc2C2C1C1c3ccccc3S(=O)(=O)C21
InChIInChI=1S/C16H12O4S2/c17-21(18)11-7-3-1-5-9(11)13-15(21)14-10-6-2-4-8-12(10)22(19,20)16(13)14/h1-8,13-16H
InChIKeyIQZFZXBGCBIKBO-UHFFFAOYSA-N
XLogP1.88
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide 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 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide?
The IUPAC name of 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide (CID 822348) is 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide.
What is the SMILES notation for 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide?
The canonical SMILES for 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide is O=S1(=O)c2ccccc2C2C1C1c3ccccc3S(=O)(=O)C21.
What is the InChIKey of 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide?
The InChIKey is IQZFZXBGCBIKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S2/c17-21(18)11-7-3-1-5-9(11)13-15(21)14-10-6-2-4-8-12(10)22(19,20)16(13)14/h1-8,13-16H.
What are the key properties of 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide?
9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide has a molecular weight of 332.40 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide is sourced from PubChem (CID 822348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).