2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid

C14H12O5S — CID 537999

IUPAC2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
SMILESO=C(O)C1C2CC3C(C2=O)C31S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12O5S/c15-12-8-6-9-11(12)14(9,10(8)13(16)17)20(18,19)7-4-2-1-3-5-7/h1-5,8-11H,6H2,(H,16,17)
InChIKeyWLJYCTNVFUPKTR-UHFFFAOYSA-N
MW292.31 g/mol
LogP0.75
Rot. Bonds3

About 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid

2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (PubChem CID 537999) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
PubChem CID537999
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid
SMILESO=C(O)C1C2CC3C(C2=O)C31S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12O5S/c15-12-8-6-9-11(12)14(9,10(8)13(16)17)20(18,19)7-4-2-1-3-5-7/h1-5,8-11H,6H2,(H,16,17)
InChIKeyWLJYCTNVFUPKTR-UHFFFAOYSA-N
XLogP0.75
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The IUPAC name of 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid (CID 537999) is 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid is O=C(O)C1C2CC3C(C2=O)C31S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
The InChIKey is WLJYCTNVFUPKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c15-12-8-6-9-11(12)14(9,10(8)13(16)17)20(18,19)7-4-2-1-3-5-7/h1-5,8-11H,6H2,(H,16,17).
What are the key properties of 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid?
2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid has a molecular weight of 292.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid is sourced from PubChem (CID 537999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).