2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid

C13H15FO3S — CID 145446269

IUPAC2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1S(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO3S/c1-13(12(15)16)8-2-3-11(13)18(17)10-6-4-9(14)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,15,16)
InChIKeyWQHBGWMHXXSLTN-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.58
Rot. Bonds3

About 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid

2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid (PubChem CID 145446269) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid
PubChem CID145446269
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1S(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO3S/c1-13(12(15)16)8-2-3-11(13)18(17)10-6-4-9(14)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,15,16)
InChIKeyWQHBGWMHXXSLTN-UHFFFAOYSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid (CID 145446269) is 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1S(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is WQHBGWMHXXSLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c1-13(12(15)16)8-2-3-11(13)18(17)10-6-4-9(14)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid?
2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 270.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 145446269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).