methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate

C16H20O4S — CID 59868052

IUPACmethyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(S(=O)(=O)c3ccccc3)(CC1)CC2
InChIInChI=1S/C16H20O4S/c1-20-14(17)15-7-10-16(11-8-15,12-9-15)21(18,19)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyOSAHPGGSLTVPHM-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.73
Rot. Bonds3

About methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59868052) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59868052
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Namemethyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(S(=O)(=O)c3ccccc3)(CC1)CC2
InChIInChI=1S/C16H20O4S/c1-20-14(17)15-7-10-16(11-8-15,12-9-15)21(18,19)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyOSAHPGGSLTVPHM-UHFFFAOYSA-N
XLogP2.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate
CID 71404997
ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
CID 145402428
methyl 6-(benzenesulfonyl)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134924374
methyl (2S,4R)-2-(benzenesulfonyl)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
CID 67602322
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
2-[1-(benzenesulfonyl)cyclopropanecarbonyl]oxyethyl 1-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 118199306
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
methyl 4-(3-phenylmethoxypropyl)bicyclo[2.2.2]octane-1-carboxylate
CID 162401197

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate (CID 59868052) is methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(S(=O)(=O)c3ccccc3)(CC1)CC2.
What is the InChIKey of methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is OSAHPGGSLTVPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-20-14(17)15-7-10-16(11-8-15,12-9-15)21(18,19)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzenesulfonyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59868052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).