ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate

C12H20O11S3 — CID 42643351

IUPACethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C12H20O11S3/c1-5-20-12(13)8-6-9(21-24(2,14)15)11(23-26(4,18)19)10(7-8)22-25(3,16)17/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyFFTIPZOFMCTWMF-GMTAPVOTSA-N
MW436.48 g/mol
LogP-1.09
Rot. Bonds8

About ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate

ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 42643351) has the molecular formula C12H20O11S3 and a molecular weight of 436.48 g/mol. Its IUPAC name is ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID42643351
Molecular FormulaC12H20O11S3
Molecular Weight436.48 g/mol
Exact Mass436.02
IUPAC Nameethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C12H20O11S3/c1-5-20-12(13)8-6-9(21-24(2,14)15)11(23-26(4,18)19)10(7-8)22-25(3,16)17/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyFFTIPZOFMCTWMF-GMTAPVOTSA-N
XLogP-1.09
TPSA156.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate (CID 42643351) is ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C1.
What is the InChIKey of ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is FFTIPZOFMCTWMF-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H20O11S3/c1-5-20-12(13)8-6-9(21-24(2,14)15)11(23-26(4,18)19)10(7-8)22-25(3,16)17/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1.
What are the key properties of ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate?
ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 436.48 g/mol, XLogP of -1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5R)-3,4,5-tris(methylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 42643351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).