methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate

C15H18O4S — CID 11323866

IUPACmethyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(S(=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C15H18O4S/c1-11-13(15(16)19-2)9-6-10-14(11)20(17,18)12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-10H2,1-2H3
InChIKeySZIJBYRHDWQINZ-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.50
Rot. Bonds3

About methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate

methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate (PubChem CID 11323866) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate
PubChem CID11323866
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(S(=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C15H18O4S/c1-11-13(15(16)19-2)9-6-10-14(11)20(17,18)12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-10H2,1-2H3
InChIKeySZIJBYRHDWQINZ-UHFFFAOYSA-N
XLogP2.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
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 11-(phenylsulfonyl)undecanoate
CID 229572
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
dimethyl 4H-thiochromene-2,3-dicarboxylate
CID 12838885
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Methyl 3-(4-fluorophenyl)sulfonyloctanoate
CID 138630561
Methyl 2-methylcyclohexene-1-carboxylate;1-methylsulfonyl-3-(trifluoromethyl)benzene
CID 143987019
Methyl 4-(benzenesulfonylmethyl)-2-(4-fluorophenyl)cyclopenta-1,3-diene-1-carboxylate
CID 159838538

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate (CID 11323866) is methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate is COC(=O)C1=C(C)C(S(=O)(=O)c2ccccc2)CCC1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate?
The InChIKey is SZIJBYRHDWQINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-11-13(15(16)19-2)9-6-10-14(11)20(17,18)12-7-4-3-5-8-12/h3-5,7-8,14H,6,9-10H2,1-2H3.
What are the key properties of methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate?
methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 11323866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).