ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate

C16H20O5S — CID 54577854

IUPACethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CCCC1
InChIInChI=1S/C16H20O5S/c1-3-20-16(17)14-6-4-5-7-15(14)21-22(18,19)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
InChIKeySKFVMKVMCVUTKL-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate

ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate (PubChem CID 54577854) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
PubChem CID54577854
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CCCC1
InChIInChI=1S/C16H20O5S/c1-3-20-16(17)14-6-4-5-7-15(14)21-22(18,19)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
InChIKeySKFVMKVMCVUTKL-UHFFFAOYSA-N
XLogP3.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.09
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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Related Compounds

Rofecoxib
CID 5090
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
3-(4-Methanesulfonyl-phenyl)-6-methyl-4-phenyl-pyran-2-one
CID 11175192
6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11485473
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Ethyl 4-(chlorosulfonyl)benzoate
CID 3667622
6-Ethyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
CID 11473693
Rofecoxib-d5
CID 11681277
Methyl 2-(4-(methylsulfonyl)phenyl)cyclopent-1-enecarboxylate
CID 44429196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate (CID 54577854) is ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CCCC1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
The InChIKey is SKFVMKVMCVUTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-3-20-16(17)14-6-4-5-7-15(14)21-22(18,19)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate?
ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 54577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).