methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate

C17H16O4S — CID 102175212

IUPACmethyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-21-17(18)15(12-14-8-4-2-5-9-14)13-22(19,20)16-10-6-3-7-11-16/h2-12H,13H2,1H3/b15-12+
InChIKeyKLIURTPFJPYRBN-NTCAYCPXSA-N
MW316.38 g/mol
LogP2.72
Rot. Bonds5

About methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate

methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate (PubChem CID 102175212) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
PubChem CID102175212
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Namemethyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-21-17(18)15(12-14-8-4-2-5-9-14)13-22(19,20)16-10-6-3-7-11-16/h2-12H,13H2,1H3/b15-12+
InChIKeyKLIURTPFJPYRBN-NTCAYCPXSA-N
XLogP2.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.72
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

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
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 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one
CID 12842176
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 49843703

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate (CID 102175212) is methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate?
The InChIKey is KLIURTPFJPYRBN-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H16O4S/c1-21-17(18)15(12-14-8-4-2-5-9-14)13-22(19,20)16-10-6-3-7-11-16/h2-12H,13H2,1H3/b15-12+.
What are the key properties of methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate?
methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate has a molecular weight of 316.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 102175212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).