[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate

C17H21FO4S — CID 98886980

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21FO4S/c1-11(10-23(20,21)15-6-4-14(18)5-7-15)17(19)22-16-9-12-2-3-13(16)8-12/h4-7,11-13,16H,2-3,8-10H2,1H3/t11-,12+,13+,16-/m1/s1
InChIKeyKXJIYTBYJWYKSA-LMOYCYGVSA-N
MW340.42 g/mol
LogP2.97
Rot. Bonds5

About [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate

[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate (PubChem CID 98886980) has the molecular formula C17H21FO4S and a molecular weight of 340.42 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
PubChem CID98886980
Molecular FormulaC17H21FO4S
Molecular Weight340.42 g/mol
Exact Mass340.11
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21FO4S/c1-11(10-23(20,21)15-6-4-14(18)5-7-15)17(19)22-16-9-12-2-3-13(16)8-12/h4-7,11-13,16H,2-3,8-10H2,1H3/t11-,12+,13+,16-/m1/s1
InChIKeyKXJIYTBYJWYKSA-LMOYCYGVSA-N
XLogP2.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate with MolForge

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Related Compounds

Cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;[6-[difluoro(methoxysulfonyl)methyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 144389061
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] buta-2,3-dienoate
CID 49788827
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienoate
CID 102212824
(+)-(1s)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838116
(-)-(1r)-10-Phenylsulfonylisobornyl buta-2,3-dienoate
CID 129838156
2-Bicyclo[2.2.1]heptanyl 3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
CID 75494970
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
CID 98886981
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
CID 98886982
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl] (2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate
CID 98886983
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902639
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-phenylsulfanylacetate
CID 101925798
[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-fluoro-2-phenylsulfanylacetate
CID 101925799

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate (CID 98886980) is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate is C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate?
The InChIKey is KXJIYTBYJWYKSA-LMOYCYGVSA-N. The full InChI is InChI=1S/C17H21FO4S/c1-11(10-23(20,21)15-6-4-14(18)5-7-15)17(19)22-16-9-12-2-3-13(16)8-12/h4-7,11-13,16H,2-3,8-10H2,1H3/t11-,12+,13+,16-/m1/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate?
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate has a molecular weight of 340.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl] (2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoate is sourced from PubChem (CID 98886980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).