5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide

C34H58O4S2 — CID 10886494

IUPAC5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide
SMILESO=S1(=O)CCCCCCCCCCCCS(=O)(=O)Cc2cc3cc(c2CCCCCCCCCCCCCC3)C1
InChIInChI=1S/C34H58O4S2/c35-39(36)25-21-17-13-9-5-6-10-14-18-22-26-40(37,38)30-33-28-31-23-19-15-11-7-3-1-2-4-8-12-16-20-24-34(33)32(27-31)29-39/h27-28H,1-26,29-30H2
InChIKeyAARFITODROPANN-UHFFFAOYSA-N
MW594.97 g/mol
LogP9.21
Rot. Bonds

About 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide

5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide (PubChem CID 10886494) has the molecular formula C34H58O4S2 and a molecular weight of 594.97 g/mol. Its IUPAC name is 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide.

Molecular Properties

Compound Name5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide
PubChem CID10886494
Molecular FormulaC34H58O4S2
Molecular Weight594.97 g/mol
Exact Mass594.38
IUPAC Name5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide
SMILESO=S1(=O)CCCCCCCCCCCCS(=O)(=O)Cc2cc3cc(c2CCCCCCCCCCCCCC3)C1
InChIInChI=1S/C34H58O4S2/c35-39(36)25-21-17-13-9-5-6-10-14-18-22-26-40(37,38)30-33-28-31-23-19-15-11-7-3-1-2-4-8-12-16-20-24-34(33)32(27-31)29-39/h27-28H,1-26,29-30H2
InChIKeyAARFITODROPANN-UHFFFAOYSA-N
XLogP9.21
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.97
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide?
The IUPAC name of 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide (CID 10886494) is 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide.
What is the SMILES notation for 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide?
The canonical SMILES for 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide is O=S1(=O)CCCCCCCCCCCCS(=O)(=O)Cc2cc3cc(c2CCCCCCCCCCCCCC3)C1.
What is the InChIKey of 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide?
The InChIKey is AARFITODROPANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4S2/c35-39(36)25-21-17-13-9-5-6-10-14-18-22-26-40(37,38)30-33-28-31-23-19-15-11-7-3-1-2-4-8-12-16-20-24-34(33)32(27-31)29-39/h27-28H,1-26,29-30H2.
What are the key properties of 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide?
5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide has a molecular weight of 594.97 g/mol, XLogP of 9.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5λ6,18λ6-dithiatricyclo[18.15.1.03,21]hexatriaconta-1,3(21),20(36)-triene 5,5,18,18-tetraoxide is sourced from PubChem (CID 10886494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).