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

C17H16O4S — CID 69412330

IUPAC(Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
SMILESC/C(=C(/C(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16O4S/c1-12(13-8-10-15(11-9-13)22(2,20)21)16(17(18)19)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)/b16-12-
InChIKeyOJQRXIFAKNEELT-VBKFSLOCSA-N
MW316.38 g/mol
LogP3.11
Rot. Bonds4

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

(Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid (PubChem CID 69412330) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
PubChem CID69412330
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name(Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
SMILESC/C(=C(/C(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16O4S/c1-12(13-8-10-15(11-9-13)22(2,20)21)16(17(18)19)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)/b16-12-
InChIKeyOJQRXIFAKNEELT-VBKFSLOCSA-N
XLogP3.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 79729720
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
methane;methylsulfonylbenzene;4-methylsulfonylphenol
CID 161395670
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
(E)-1-(4-hydroxyphenyl)-2,3-diphenylbut-2-en-1-one
CID 14547201
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
(E)-N-methyl-2,3-diphenylbut-2-enamide
CID 142095500
4-methylsulfonyl-N'-phenylbenzohydrazide
CID 15453816

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid?
The IUPAC name of (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid (CID 69412330) is (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid?
The canonical SMILES for (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid is C/C(=C(/C(=O)O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid?
The InChIKey is OJQRXIFAKNEELT-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H16O4S/c1-12(13-8-10-15(11-9-13)22(2,20)21)16(17(18)19)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)/b16-12-.
What are the key properties of (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid?
(Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid has a molecular weight of 316.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid is sourced from PubChem (CID 69412330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).