3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid

C14H14O5S — CID 592680

IUPAC3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C1CC2CC1C(C(=O)O)C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14O5S/c15-11-7-8-6-10(11)12(14(16)17)13(8)20(18,19)9-4-2-1-3-5-9/h1-5,8,10,12-13H,6-7H2,(H,16,17)
InChIKeySBIIBOMGQPQUQF-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.14
Rot. Bonds3

About 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid

3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 592680) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID592680
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C1CC2CC1C(C(=O)O)C2S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14O5S/c15-11-7-8-6-10(11)12(14(16)17)13(8)20(18,19)9-4-2-1-3-5-9/h1-5,8,10,12-13H,6-7H2,(H,16,17)
InChIKeySBIIBOMGQPQUQF-UHFFFAOYSA-N
XLogP1.14
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 6-(3-phenylthiobicyclo[2.2.1]hept-2-yl)-6-oxohexanoate
CID 14282264
Methyl 7-(3-phenylthiobicyclo[2.2.1]hept-2-yl)-7-oxoheptanoate
CID 85413881
Tricyclo[2.2.1.0(3,5)]heptane-2-carboxylic acid, 6-oxo-3-(phenylsulfonyl)-,(r1,trans-2,cis-4)-
CID 537999
methyl 6-oxo-6-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hexanoate
CID 11046244
methyl 7-oxo-7-[(1S,2R,3S,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoate
CID 11142931
7-(3-Phenylsulfanyl-2-bicyclo[2.2.1]heptanyl)heptanoic acid
CID 20215202
7-[3-(Phenylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20215290
7-[(1S,2S,3R,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 53660907
7-[(1S,2S,3R,4R)-3-phenylsulfanyl-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 53738794
7-[(1S,2S,3R,4R)-3-(phenylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 53973682
7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54029256
7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54391607

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid (CID 592680) is 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid is O=C1CC2CC1C(C(=O)O)C2S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SBIIBOMGQPQUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c15-11-7-8-6-10(11)12(14(16)17)13(8)20(18,19)9-4-2-1-3-5-9/h1-5,8,10,12-13H,6-7H2,(H,16,17).
What are the key properties of 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid?
3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 592680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).