4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid

C18H18O5S — CID 54318764

IUPAC4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
SMILESCOCC(=C(C(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H18O5S/c1-23-12-16(13-8-10-15(11-9-13)24(2,21)22)17(18(19)20)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,20)
InChIKeySQCPHACRYYSNMB-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.73
Rot. Bonds6

About 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid

4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid (PubChem CID 54318764) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid.

Molecular Properties

Compound Name4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
PubChem CID54318764
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
SMILESCOCC(=C(C(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H18O5S/c1-23-12-16(13-8-10-15(11-9-13)24(2,21)22)17(18(19)20)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,20)
InChIKeySQCPHACRYYSNMB-UHFFFAOYSA-N
XLogP2.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 69412330
(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
CID 11675901
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
4-methoxy-3-methyl-2-phenylbut-2-enoic acid
CID 150910542
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
[4-methoxy-2-(4-methylsulfonylphenyl)-4-oxo-3-phenylbut-2-enyl] 3-(nitrooxymethyl)benzoate
CID 69411387
(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 159788565
methyl 3-(4-methylsulfonylphenyl)-4-[3-(nitrooxymethyl)phenoxy]carbonyloxy-2-phenylbut-2-enoate
CID 90702684
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid
CID 23218727

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid?
The IUPAC name of 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid (CID 54318764) is 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid.
What is the SMILES notation for 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid?
The canonical SMILES for 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid is COCC(=C(C(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid?
The InChIKey is SQCPHACRYYSNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-23-12-16(13-8-10-15(11-9-13)24(2,21)22)17(18(19)20)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,20).
What are the key properties of 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid?
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid has a molecular weight of 346.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid is sourced from PubChem (CID 54318764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).