(E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one

C13H20O7S3 — CID 135221191

IUPAC(E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)C1C(S(C)(=O)=O)=CCCC1(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C13H20O7S3/c1-5-7-10(14)12-11(21(2,15)16)8-6-9-13(12,22(3,17)18)23(4,19)20/h5,7-8,12H,6,9H2,1-4H3/b7-5+
InChIKeyHZHIWZRLONCRNQ-FNORWQNLSA-N
MW384.50 g/mol
LogP0.26
Rot. Bonds5

About (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one

(E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one (PubChem CID 135221191) has the molecular formula C13H20O7S3 and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one
PubChem CID135221191
Molecular FormulaC13H20O7S3
Molecular Weight384.50 g/mol
Exact Mass384.04
IUPAC Name(E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)C1C(S(C)(=O)=O)=CCCC1(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C13H20O7S3/c1-5-7-10(14)12-11(21(2,15)16)8-6-9-13(12,22(3,17)18)23(4,19)20/h5,7-8,12H,6,9H2,1-4H3/b7-5+
InChIKeyHZHIWZRLONCRNQ-FNORWQNLSA-N
XLogP0.26
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one (CID 135221191) is (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one is C/C=C/C(=O)C1C(S(C)(=O)=O)=CCCC1(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one?
The InChIKey is HZHIWZRLONCRNQ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H20O7S3/c1-5-7-10(14)12-11(21(2,15)16)8-6-9-13(12,22(3,17)18)23(4,19)20/h5,7-8,12H,6,9H2,1-4H3/b7-5+.
What are the key properties of (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one?
(E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one has a molecular weight of 384.50 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,6,6-tris(methylsulfonyl)cyclohex-2-en-1-yl]but-2-en-1-one is sourced from PubChem (CID 135221191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).