phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate

C18H16O6S2 — CID 101061653

IUPACphenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate
SMILESO=C(Oc1ccccc1)c1cccc(C2=CS(=O)(=O)CCCS2(=O)=O)c1
InChIInChI=1S/C18H16O6S2/c19-18(24-16-8-2-1-3-9-16)15-7-4-6-14(12-15)17-13-25(20,21)10-5-11-26(17,22)23/h1-4,6-9,12-13H,5,10-11H2
InChIKeyCXTWTZZPGVLLDK-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.44
Rot. Bonds3

About phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate

phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate (PubChem CID 101061653) has the molecular formula C18H16O6S2 and a molecular weight of 392.45 g/mol. Its IUPAC name is phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate.

Molecular Properties

Compound Namephenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate
PubChem CID101061653
Molecular FormulaC18H16O6S2
Molecular Weight392.45 g/mol
Exact Mass392.04
IUPAC Namephenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate
SMILESO=C(Oc1ccccc1)c1cccc(C2=CS(=O)(=O)CCCS2(=O)=O)c1
InChIInChI=1S/C18H16O6S2/c19-18(24-16-8-2-1-3-9-16)15-7-4-6-14(12-15)17-13-25(20,21)10-5-11-26(17,22)23/h1-4,6-9,12-13H,5,10-11H2
InChIKeyCXTWTZZPGVLLDK-UHFFFAOYSA-N
XLogP2.44
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate 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 phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate?
The IUPAC name of phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate (CID 101061653) is phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate.
What is the SMILES notation for phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate?
The canonical SMILES for phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate is O=C(Oc1ccccc1)c1cccc(C2=CS(=O)(=O)CCCS2(=O)=O)c1.
What is the InChIKey of phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate?
The InChIKey is CXTWTZZPGVLLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S2/c19-18(24-16-8-2-1-3-9-16)15-7-4-6-14(12-15)17-13-25(20,21)10-5-11-26(17,22)23/h1-4,6-9,12-13H,5,10-11H2.
What are the key properties of phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate?
phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate has a molecular weight of 392.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(1,1,4,4-tetraoxo-6,7-dihydro-5H-1,4-dithiepin-2-yl)benzoate is sourced from PubChem (CID 101061653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).