ethyl 6-benzylsulfonylcyclohexene-1-carboxylate

C16H20O4S — CID 22026135

IUPACethyl 6-benzylsulfonylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H20O4S/c1-2-20-16(17)14-10-6-7-11-15(14)21(18,19)12-13-8-4-3-5-9-13/h3-5,8-10,15H,2,6-7,11-12H2,1H3
InChIKeyPOYBMJBHEKRYOT-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.64
Rot. Bonds5

About ethyl 6-benzylsulfonylcyclohexene-1-carboxylate

ethyl 6-benzylsulfonylcyclohexene-1-carboxylate (PubChem CID 22026135) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 6-benzylsulfonylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzylsulfonylcyclohexene-1-carboxylate
PubChem CID22026135
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Nameethyl 6-benzylsulfonylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H20O4S/c1-2-20-16(17)14-10-6-7-11-15(14)21(18,19)12-13-8-4-3-5-9-13/h3-5,8-10,15H,2,6-7,11-12H2,1H3
InChIKeyPOYBMJBHEKRYOT-UHFFFAOYSA-N
XLogP2.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026125
Ethyl 6-[(2,4-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026127
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 25113730
ethyl (6R)-6-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]sulfonylcyclohexene-1-carboxylate
CID 25113737
Methyl 3-phenyl-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44395831
Ethyl 6-[(4-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567324
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
Ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567326
Ethyl 6-[(4-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567327
Ethyl 6-[(2,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567338
Ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567339
Ethyl 6-[(3-chloro-2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567340

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzylsulfonylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-benzylsulfonylcyclohexene-1-carboxylate (CID 22026135) is ethyl 6-benzylsulfonylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-benzylsulfonylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-benzylsulfonylcyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl 6-benzylsulfonylcyclohexene-1-carboxylate?
The InChIKey is POYBMJBHEKRYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-2-20-16(17)14-10-6-7-11-15(14)21(18,19)12-13-8-4-3-5-9-13/h3-5,8-10,15H,2,6-7,11-12H2,1H3.
What are the key properties of ethyl 6-benzylsulfonylcyclohexene-1-carboxylate?
ethyl 6-benzylsulfonylcyclohexene-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzylsulfonylcyclohexene-1-carboxylate is sourced from PubChem (CID 22026135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).