2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid

C11H20O4S — CID 106727892

IUPAC2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid
SMILESC=CC(C)(CCS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O4S/c1-6-11(5,9(12)13)7-8-16(14,15)10(2,3)4/h6H,1,7-8H2,2-5H3,(H,12,13)
InChIKeyNQUFJKXVLZFVLK-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.87
Rot. Bonds5

About 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid

2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid (PubChem CID 106727892) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid
PubChem CID106727892
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid
SMILESC=CC(C)(CCS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O4S/c1-6-11(5,9(12)13)7-8-16(14,15)10(2,3)4/h6H,1,7-8H2,2-5H3,(H,12,13)
InChIKeyNQUFJKXVLZFVLK-UHFFFAOYSA-N
XLogP1.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid (CID 106727892) is 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid is C=CC(C)(CCS(=O)(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid?
The InChIKey is NQUFJKXVLZFVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-6-11(5,9(12)13)7-8-16(14,15)10(2,3)4/h6H,1,7-8H2,2-5H3,(H,12,13).
What are the key properties of 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid?
2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid has a molecular weight of 248.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-2-methylbut-3-enoic acid is sourced from PubChem (CID 106727892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).