3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid

C15H19FO4S — CID 65004018

IUPAC3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(C(=O)O)(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C15H19FO4S/c1-3-14(4-2)9-15(10-14,13(17)18)21(19,20)12-8-6-5-7-11(12)16/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyYKEFVUJECXTAHA-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.02
Rot. Bonds5

About 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid

3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid (PubChem CID 65004018) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
PubChem CID65004018
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(C(=O)O)(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C15H19FO4S/c1-3-14(4-2)9-15(10-14,13(17)18)21(19,20)12-8-6-5-7-11(12)16/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyYKEFVUJECXTAHA-UHFFFAOYSA-N
XLogP3.02
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid (CID 65004018) is 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid is CCC1(CC)CC(C(=O)O)(S(=O)(=O)c2ccccc2F)C1.
What is the InChIKey of 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The InChIKey is YKEFVUJECXTAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-3-14(4-2)9-15(10-14,13(17)18)21(19,20)12-8-6-5-7-11(12)16/h5-8H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65004018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).