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

C18H17ClO4S — CID 134918334

IUPACmethyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Cl)cc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17ClO4S/c1-13-3-9-17(10-4-13)24(21,22)12-15(18(20)23-2)11-14-5-7-16(19)8-6-14/h3-11H,12H2,1-2H3/b15-11-
InChIKeySTFDHXARHCMXIH-PTNGSMBKSA-N
MW364.85 g/mol
LogP3.68
Rot. Bonds5

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

methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate (PubChem CID 134918334) has the molecular formula C18H17ClO4S and a molecular weight of 364.85 g/mol. Its IUPAC name is methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
PubChem CID134918334
Molecular FormulaC18H17ClO4S
Molecular Weight364.85 g/mol
Exact Mass364.05
IUPAC Namemethyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(Cl)cc1)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17ClO4S/c1-13-3-9-17(10-4-13)24(21,22)12-15(18(20)23-2)11-14-5-7-16(19)8-6-14/h3-11H,12H2,1-2H3/b15-11-
InChIKeySTFDHXARHCMXIH-PTNGSMBKSA-N
XLogP3.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.68
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

4-Chlorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1309944
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 11232775
Methyl 2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
CID 162414930
3-((3-Chlorophenyl)(4-(methylsulfonyl)phenyl)methylene)dihydro-2(3H)-furanone, (3Z)-
CID 9799088
2(3H)-Furanone, 3-((4-chlorophenyl)(4-(methylsulfonyl)phenyl)methylene)dihydro-, (3Z)-
CID 9809873
ethyl (Z)-2-fluoro-4-(4-methylphenyl)sulfonyl-4-phenylbut-2-enoate
CID 168868141
ethyl (E)-3-[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]sulfonylphenyl]prop-2-enoate
CID 10645461
ethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 71566919
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 87836603
methyl (Z)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 101247158
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]undec-2-enoate
CID 101247161
methyl (Z)-2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
CID 102175212

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate (CID 134918334) is methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate is COC(=O)/C(=C\c1ccc(Cl)cc1)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
The InChIKey is STFDHXARHCMXIH-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17ClO4S/c1-13-3-9-17(10-4-13)24(21,22)12-15(18(20)23-2)11-14-5-7-16(19)8-6-14/h3-11H,12H2,1-2H3/b15-11-.
What are the key properties of methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate?
methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate has a molecular weight of 364.85 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate is sourced from PubChem (CID 134918334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).