3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid

C15H19FO4S — CID 65014323

IUPAC3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESCC(C)(C)C1CC(C(=O)O)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H19FO4S/c1-14(2,3)10-8-15(9-10,13(17)18)21(19,20)12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyUPRGSTQGMYMUAH-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.88
Rot. Bonds3

About 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid

3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid (PubChem CID 65014323) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
PubChem CID65014323
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESCC(C)(C)C1CC(C(=O)O)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H19FO4S/c1-14(2,3)10-8-15(9-10,13(17)18)21(19,20)12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyUPRGSTQGMYMUAH-UHFFFAOYSA-N
XLogP2.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid (CID 65014323) is 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid is CC(C)(C)C1CC(C(=O)O)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The InChIKey is UPRGSTQGMYMUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-14(2,3)10-8-15(9-10,13(17)18)21(19,20)12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65014323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).