7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H16FNO4S — CID 122072379

IUPAC7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1c(F)cccc1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H16FNO4S/c1-8-11(15)3-2-4-13(8)21(19,20)16-9-5-6-12(16)10(7-9)14(17)18/h2-4,9-10,12H,5-7H2,1H3,(H,17,18)
InChIKeyWLWCLHIPGYDKGQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.76
Rot. Bonds3

About 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072379) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072379
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1c(F)cccc1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C14H16FNO4S/c1-8-11(15)3-2-4-13(8)21(19,20)16-9-5-6-12(16)10(7-9)14(17)18/h2-4,9-10,12H,5-7H2,1H3,(H,17,18)
InChIKeyWLWCLHIPGYDKGQ-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072379) is 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1c(F)cccc1S(=O)(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WLWCLHIPGYDKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-8-11(15)3-2-4-13(8)21(19,20)16-9-5-6-12(16)10(7-9)14(17)18/h2-4,9-10,12H,5-7H2,1H3,(H,17,18).
What are the key properties of 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-2-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).