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

C18H18O4S — CID 11232775

IUPACmethyl (Z)-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-FOWTUZBSSA-N
MW330.41 g/mol
LogP3.03
Rot. Bonds5

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

methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate (PubChem CID 11232775) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
PubChem CID11232775
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Namemethyl (Z)-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-FOWTUZBSSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate (CID 11232775) is methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-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 (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
The InChIKey is XALHKMBPXRVTOP-FOWTUZBSSA-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 (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate?
methyl (Z)-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 (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 11232775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).