methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate

C15H18O4S — CID 135037960

IUPACmethyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(CS(=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C15H18O4S/c1-19-15(16)13-7-5-6-12(10-13)11-20(17,18)14-8-3-2-4-9-14/h2-4,8-10,12H,5-7,11H2,1H3
InChIKeyOFTOTTLJPITBDO-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate

methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate (PubChem CID 135037960) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate
PubChem CID135037960
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(CS(=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C15H18O4S/c1-19-15(16)13-7-5-6-12(10-13)11-20(17,18)14-8-3-2-4-9-14/h2-4,8-10,12H,5-7,11H2,1H3
InChIKeyOFTOTTLJPITBDO-UHFFFAOYSA-N
XLogP2.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 6-[(2,4-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026127
Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
Ethyl 6-[(2,3-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567348
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
Methyl 8-oxo-3-phenyl-8lambda4-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44422789
Methyl 2-(4-(methylsulfonyl)phenyl)cyclopent-1-enecarboxylate
CID 44429196
Methyl 4,4-bis(benzenesulfonyl)-3-(2-fluorophenyl)-2-methylidenebutanoate
CID 139256351
Methyl 1-[2-(benzenesulfonyl)acetyl]-5,10-dimethyl-7-propan-2-ylheptalene-2-carboxylate
CID 12109954
Methyl 2-prop-2-enylsulfonylbenzoate
CID 57073012
Methyl 2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
CID 162414930
Methyl 5,6-bis(phenylsulfonyl)bicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 372432

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate (CID 135037960) is methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate is COC(=O)C1=CC(CS(=O)(=O)c2ccccc2)CCC1.
What is the InChIKey of methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate?
The InChIKey is OFTOTTLJPITBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-19-15(16)13-7-5-6-12(10-13)11-20(17,18)14-8-3-2-4-9-14/h2-4,8-10,12H,5-7,11H2,1H3.
What are the key properties of methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate?
methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonylmethyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 135037960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).