3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid

C15H19FO4S — CID 65014374

IUPAC3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESCC(C)(C)C1CC(C(=O)O)(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C15H19FO4S/c1-14(2,3)10-8-15(9-10,13(17)18)21(19,20)12-7-5-4-6-11(12)16/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyAHOFKYCVLGAWDH-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.88
Rot. Bonds3

About 3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid

3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid (PubChem CID 65014374) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
PubChem CID65014374
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
SMILESCC(C)(C)C1CC(C(=O)O)(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C15H19FO4S/c1-14(2,3)10-8-15(9-10,13(17)18)21(19,20)12-7-5-4-6-11(12)16/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyAHOFKYCVLGAWDH-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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Related Compounds

1-(Benzenesulfonyl)cyclopentane-1-carboxylic acid
CID 14938070
1-(Benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 85614006
1-(4-Fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 43519379
1-(4-Fluorophenyl)sulfonylcyclobutane-1-carboxylic acid
CID 43519380
(1R,2R,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 118008133
(1R,2R,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 118008493
trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 122439656
trans-(1S,4R)-4-fluoro-2-(3-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 122439689
(4R)-4-fluoro-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid
CID 122451409
2-(4-Fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid
CID 134203411
Methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
CID 134203546
2-(4-Fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid
CID 145446269

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid (CID 65014374) is 3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid is CC(C)(C)C1CC(C(=O)O)(S(=O)(=O)c2ccccc2F)C1.
What is the InChIKey of 3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
The InChIKey is AHOFKYCVLGAWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-14(2,3)10-8-15(9-10,13(17)18)21(19,20)12-7-5-4-6-11(12)16/h4-7,10H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-tert-butyl-1-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid?
3-tert-butyl-1-(2-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-(2-fluorophenyl)sulfonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65014374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).