1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene

C14H20O6S4 — CID 13205373

IUPAC1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene
SMILESCCS(=O)(=O)C(Sc1ccccc1)=C(S(=O)(=O)CC)S(=O)(=O)CC
InChIInChI=1S/C14H20O6S4/c1-4-22(15,16)13(21-12-10-8-7-9-11-12)14(23(17,18)5-2)24(19,20)6-3/h7-11H,4-6H2,1-3H3
InChIKeyPCYWTCJKDYKMJF-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.21
Rot. Bonds8

About 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene

1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene (PubChem CID 13205373) has the molecular formula C14H20O6S4 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene.

Molecular Properties

Compound Name1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene
PubChem CID13205373
Molecular FormulaC14H20O6S4
Molecular Weight412.58 g/mol
Exact Mass412.01
IUPAC Name1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene
SMILESCCS(=O)(=O)C(Sc1ccccc1)=C(S(=O)(=O)CC)S(=O)(=O)CC
InChIInChI=1S/C14H20O6S4/c1-4-22(15,16)13(21-12-10-8-7-9-11-12)14(23(17,18)5-2)24(19,20)6-3/h7-11H,4-6H2,1-3H3
InChIKeyPCYWTCJKDYKMJF-UHFFFAOYSA-N
XLogP2.21
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene?
The IUPAC name of 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene (CID 13205373) is 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene.
What is the SMILES notation for 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene?
The canonical SMILES for 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene is CCS(=O)(=O)C(Sc1ccccc1)=C(S(=O)(=O)CC)S(=O)(=O)CC.
What is the InChIKey of 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene?
The InChIKey is PCYWTCJKDYKMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S4/c1-4-22(15,16)13(21-12-10-8-7-9-11-12)14(23(17,18)5-2)24(19,20)6-3/h7-11H,4-6H2,1-3H3.
What are the key properties of 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene?
1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene has a molecular weight of 412.58 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene is sourced from PubChem (CID 13205373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).