methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate

C15H20O4S — CID 162414926

IUPACmethyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate
SMILESCOC(=O)/C(=C/CC(C)C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-12(2)9-10-13(15(16)19-3)11-20(17,18)14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3/b13-10+
InChIKeyGKXKIDAAVRDQAU-JLHYYAGUSA-N
MW296.39 g/mol
LogP2.61
Rot. Bonds6

About methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate

methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate (PubChem CID 162414926) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate
PubChem CID162414926
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namemethyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate
SMILESCOC(=O)/C(=C/CC(C)C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S/c1-12(2)9-10-13(15(16)19-3)11-20(17,18)14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3/b13-10+
InChIKeyGKXKIDAAVRDQAU-JLHYYAGUSA-N
XLogP2.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
(2E,4E)-6-(4-fluorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
CID 53319212
ethyl (2E)-3-(phenylsulfonyl)prop-2-enoate
CID 2257821
Methyl (2E)-3-(phenylsulfonyl)-2-propenoate
CID 5371447

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate?
The IUPAC name of methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate (CID 162414926) is methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate.
What is the SMILES notation for methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate?
The canonical SMILES for methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate is COC(=O)/C(=C/CC(C)C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate?
The InChIKey is GKXKIDAAVRDQAU-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H20O4S/c1-12(2)9-10-13(15(16)19-3)11-20(17,18)14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3/b13-10+.
What are the key properties of methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate?
methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate has a molecular weight of 296.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(benzenesulfonylmethyl)-5-methylhex-2-enoate is sourced from PubChem (CID 162414926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).