(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid

C11H12O4S — CID 10399384

IUPAC(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4S/c1-9(11(12)13)7-8-16(14,15)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,13)/b9-7+
InChIKeyPQVQBQDIKDITTH-VQHVLOKHSA-N
MW240.28 g/mol
LogP1.49
Rot. Bonds4

About (E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid

(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid (PubChem CID 10399384) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is (E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
PubChem CID10399384
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4S/c1-9(11(12)13)7-8-16(14,15)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,13)/b9-7+
InChIKeyPQVQBQDIKDITTH-VQHVLOKHSA-N
XLogP1.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.49
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)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid (CID 10399384) is (E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid is C/C(=C\CS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid?
The InChIKey is PQVQBQDIKDITTH-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H12O4S/c1-9(11(12)13)7-8-16(14,15)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,13)/b9-7+.
What are the key properties of (E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid?
(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 10399384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).