ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate

C17H22O4S — CID 44593511

IUPACethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)C(C)c1ccccc1
InChIInChI=1S/C17H22O4S/c1-3-21-17(18)15-11-7-8-12-16(15)22(19,20)13(2)14-9-5-4-6-10-14/h4-6,9-11,13,16H,3,7-8,12H2,1-2H3
InChIKeyQHRYOTPPIXQUBM-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.20
Rot. Bonds5

About ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate

ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate (PubChem CID 44593511) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
PubChem CID44593511
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Nameethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)C(C)c1ccccc1
InChIInChI=1S/C17H22O4S/c1-3-21-17(18)15-11-7-8-12-16(15)22(19,20)13(2)14-9-5-4-6-10-14/h4-6,9-11,13,16H,3,7-8,12H2,1-2H3
InChIKeyQHRYOTPPIXQUBM-UHFFFAOYSA-N
XLogP3.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate (CID 44593511) is ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)C(C)c1ccccc1.
What is the InChIKey of ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate?
The InChIKey is QHRYOTPPIXQUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-3-21-17(18)15-11-7-8-12-16(15)22(19,20)13(2)14-9-5-4-6-10-14/h4-6,9-11,13,16H,3,7-8,12H2,1-2H3.
What are the key properties of ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate?
ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 44593511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).