4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

C16H20O6S — CID 154630534

IUPAC4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(COS(=O)(=O)Cc3ccccc3)(CC1)CO2
InChIInChI=1S/C16H20O6S/c17-14(18)16-8-6-15(7-9-16,11-21-16)12-22-23(19,20)10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18)
InChIKeyOOQBCPUFHHEJAP-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.95
Rot. Bonds6

About 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 154630534) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID154630534
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(COS(=O)(=O)Cc3ccccc3)(CC1)CO2
InChIInChI=1S/C16H20O6S/c17-14(18)16-8-6-15(7-9-16,11-21-16)12-22-23(19,20)10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18)
InChIKeyOOQBCPUFHHEJAP-UHFFFAOYSA-N
XLogP1.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
CID 139625793
benzylsulfonyl acetate
CID 18539477
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
benzylsulfonyloxymethylphosphonic acid
CID 87100261
1-[(benzylsulfonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445364
7-hydroxyheptyl phenylmethanesulfonate
CID 178179287
tert-butyl 10-(benzylsulfonyloxymethyl)-10-fluoro-7-azaspiro[4.5]decane-7-carboxylate
CID 170560980
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
acetic acid;butyl 3-benzylsulfonyloxy-2-methylpropanoate
CID 158774435
(2S,4R)-4-benzylsulfonyloxy-2-(benzylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
CID 141433816
methyl phenylmethanesulfonate;hydrochloride
CID 174842265

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (CID 154630534) is 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(COS(=O)(=O)Cc3ccccc3)(CC1)CO2.
What is the InChIKey of 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is OOQBCPUFHHEJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S/c17-14(18)16-8-6-15(7-9-16,11-21-16)12-22-23(19,20)10-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,17,18).
What are the key properties of 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfonyloxymethyl)-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 154630534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).