methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate

C18H18O4S — CID 87836603

IUPACmethyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O4S/c1-14-8-10-17(11-9-14)23(20,21)13-16(18(19)22-2)12-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b16-12-
InChIKeyXALHKMBPXRVTOP-VBKFSLOCSA-N
MW330.41 g/mol
LogP3.03
Rot. Bonds5

About methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate

methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate (PubChem CID 87836603) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
PubChem CID87836603
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Namemethyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O4S/c1-14-8-10-17(11-9-14)23(20,21)13-16(18(19)22-2)12-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b16-12-
InChIKeyXALHKMBPXRVTOP-VBKFSLOCSA-N
XLogP3.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.03
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
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
(2E)-3-(4-(Methylsulfonyl)phenyl)propenoic acid
CID 5702855
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
CID 57392235
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
methyl (E)-3-naphthalen-2-ylsulfonylprop-2-enoate
CID 886360
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate (CID 87836603) is methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate is COC(=O)/C(=C\c1ccccc1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
The InChIKey is XALHKMBPXRVTOP-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H18O4S/c1-14-8-10-17(11-9-14)23(20,21)13-16(18(19)22-2)12-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b16-12-.
What are the key properties of methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate has a molecular weight of 330.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 87836603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).