methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate

C17H22O5S — CID 24900134

IUPACmethyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESCOC(=O)/C=C(/OS(=O)(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C17H22O5S/c1-13-8-10-15(11-9-13)23(19,20)22-16(12-17(18)21-2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3/b16-12+
InChIKeyXWOIROMBVKAQIN-FOWTUZBSSA-N
MW338.43 g/mol
LogP3.34
Rot. Bonds5

About methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate

methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate (PubChem CID 24900134) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
PubChem CID24900134
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Namemethyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESCOC(=O)/C=C(/OS(=O)(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C17H22O5S/c1-13-8-10-15(11-9-13)23(19,20)22-16(12-17(18)21-2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3/b16-12+
InChIKeyXWOIROMBVKAQIN-FOWTUZBSSA-N
XLogP3.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
6-Methyl-2-oxo-2H-pyran-4-yl 4-methylbenzene-1-sulfonate
CID 15947422
ethyl (Z)-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 14548054
Ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 54577854
(Z)-methyl 3-cyclopropyl-2-methyl-3-(tosyloxy)acrylate
CID 90357410
methyl (E)-3-cyclopropyl-2-methyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 90357412
trans-(2-Acetoxycyclohexyl)methyl p-toluenesulfonate
CID 129803861
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 44550532
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (E)-2-(4-methylphenyl)sulfonyloxybut-2-enedioate
CID 59449618
Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-(4-methylphenyl)sulfonyloxybut-2-enedioate
CID 72302137
Ethyl 4,4,4-trifluoro-3-p-toluenesulfonyloxy-2-butenoate
CID 75066385
ethyl (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 87439441

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The IUPAC name of methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate (CID 24900134) is methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate is COC(=O)/C=C(/OS(=O)(=O)c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The InChIKey is XWOIROMBVKAQIN-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H22O5S/c1-13-8-10-15(11-9-13)23(19,20)22-16(12-17(18)21-2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3/b16-12+.
What are the key properties of methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate?
methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate has a molecular weight of 338.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-cyclohexyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate is sourced from PubChem (CID 24900134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).