ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C16H22O5S — CID 10065015

IUPACethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILES[2H]C1(OS(=O)(=O)c2ccc(C)cc2)CCC(C(=O)OCC)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/i14D
InChIKeyAHJHOPFLUQMYHC-FCFVPJCTSA-N
MW327.42 g/mol
LogP2.82
Rot. Bonds5

About ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 10065015) has the molecular formula C16H22O5S and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID10065015
Molecular FormulaC16H22O5S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Nameethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILES[2H]C1(OS(=O)(=O)c2ccc(C)cc2)CCC(C(=O)OCC)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/i14D
InChIKeyAHJHOPFLUQMYHC-FCFVPJCTSA-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 ≤ 500327.42
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 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 10065015) is ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is [2H]C1(OS(=O)(=O)c2ccc(C)cc2)CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is AHJHOPFLUQMYHC-FCFVPJCTSA-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/i14D.
What are the key properties of ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
ethyl 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 327.42 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 4-deuterio-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 10065015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).