(E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid

C11H12O4S — CID 44533352

IUPAC(E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1/C=C/C(=O)O
InChIInChI=1S/C11H12O4S/c1-8-3-5-10(16(2,14)15)7-9(8)4-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-4+
InChIKeyJMPWBEDEWAPCMU-GQCTYLIASA-N
MW240.28 g/mol
LogP1.50
Rot. Bonds3

About (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid

(E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid (PubChem CID 44533352) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid
PubChem CID44533352
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name(E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1/C=C/C(=O)O
InChIInChI=1S/C11H12O4S/c1-8-3-5-10(16(2,14)15)7-9(8)4-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-4+
InChIKeyJMPWBEDEWAPCMU-GQCTYLIASA-N
XLogP1.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid (CID 44533352) is (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid is Cc1ccc(S(C)(=O)=O)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is JMPWBEDEWAPCMU-GQCTYLIASA-N. The full InChI is InChI=1S/C11H12O4S/c1-8-3-5-10(16(2,14)15)7-9(8)4-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-4+.
What are the key properties of (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 44533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).