3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine

C14H10N4O4S2 — CID 71416027

IUPAC3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine
SMILESO=S(=O)(c1ccccc1)c1nnc(S(=O)(=O)c2ccccc2)nn1
InChIInChI=1S/C14H10N4O4S2/c19-23(20,11-7-3-1-4-8-11)13-15-17-14(18-16-13)24(21,22)12-9-5-2-6-10-12/h1-10H
InChIKeyBJJLLAUVSXVDST-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.93
Rot. Bonds4

About 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine

3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine (PubChem CID 71416027) has the molecular formula C14H10N4O4S2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine
PubChem CID71416027
Molecular FormulaC14H10N4O4S2
Molecular Weight362.39 g/mol
Exact Mass362.01
IUPAC Name3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine
SMILESO=S(=O)(c1ccccc1)c1nnc(S(=O)(=O)c2ccccc2)nn1
InChIInChI=1S/C14H10N4O4S2/c19-23(20,11-7-3-1-4-8-11)13-15-17-14(18-16-13)24(21,22)12-9-5-2-6-10-12/h1-10H
InChIKeyBJJLLAUVSXVDST-UHFFFAOYSA-N
XLogP0.93
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine (CID 71416027) is 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine is O=S(=O)(c1ccccc1)c1nnc(S(=O)(=O)c2ccccc2)nn1.
What is the InChIKey of 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine?
The InChIKey is BJJLLAUVSXVDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4S2/c19-23(20,11-7-3-1-4-8-11)13-15-17-14(18-16-13)24(21,22)12-9-5-2-6-10-12/h1-10H.
What are the key properties of 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine?
3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine has a molecular weight of 362.39 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 71416027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).