(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one

C22H38O6S2 — CID 18547797

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C12H23O2S.C10H16O4S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-11H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyLTQLAQKAIWFFHI-UHFFFAOYSA-M
MW462.67 g/mol
LogP3.10
Rot. Bonds9

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one (PubChem CID 18547797) has the molecular formula C22H38O6S2 and a molecular weight of 462.67 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one
PubChem CID18547797
Molecular FormulaC22H38O6S2
Molecular Weight462.67 g/mol
Exact Mass462.21
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCCCC(=O)C[S+]1CCOCC1
InChIInChI=1S/C12H23O2S.C10H16O4S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-11H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyLTQLAQKAIWFFHI-UHFFFAOYSA-M
XLogP3.10
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
CID 18548092
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium
CID 139201811
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium
CID 157333387
bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22599126
N-(3-butoxypropyl)-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422571
cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 18548021
2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 87221643
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine
CID 163685318
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-dipropylmethanesulfonamide
CID 4628525
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium
CID 161131614

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one (CID 18547797) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCCCC(=O)C[S+]1CCOCC1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one?
The InChIKey is LTQLAQKAIWFFHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23O2S.C10H16O4S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-11H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one has a molecular weight of 462.67 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one is sourced from PubChem (CID 18547797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).