ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C16H22O5S — CID 10381990

IUPACethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILES[2H]C1([2H])CC(C(=O)OCC)CC([2H])([2H])C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O5S/c1-3-20-16(17)13-6-8-14(9-7-13)21-22(18,19)15-10-4-12(2)5-11-15/h4-5,10-11,13-14H,3,6-9H2,1-2H3/i8D2,9D2
InChIKeyAHJHOPFLUQMYHC-LZMSFWOYSA-N
MW330.44 g/mol
LogP2.82
Rot. Bonds5

About ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 10381990) has the molecular formula C16H22O5S and a molecular weight of 330.44 g/mol. Its IUPAC name is ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID10381990
Molecular FormulaC16H22O5S
Molecular Weight330.44 g/mol
Exact Mass330.14
IUPAC Nameethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILES[2H]C1([2H])CC(C(=O)OCC)CC([2H])([2H])C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O5S/c1-3-20-16(17)13-6-8-14(9-7-13)21-22(18,19)15-10-4-12(2)5-11-15/h4-5,10-11,13-14H,3,6-9H2,1-2H3/i8D2,9D2
InChIKeyAHJHOPFLUQMYHC-LZMSFWOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 10381990) is ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is [2H]C1([2H])CC(C(=O)OCC)CC([2H])([2H])C1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is AHJHOPFLUQMYHC-LZMSFWOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-3-20-16(17)13-6-8-14(9-7-13)21-22(18,19)15-10-4-12(2)5-11-15/h4-5,10-11,13-14H,3,6-9H2,1-2H3/i8D2,9D2.
What are the key properties of ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 330.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,5,5-tetradeuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 10381990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).