7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one

C10H15O5S- — CID 140699391

IUPAC7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(COOOS[O-])C(=O)C2
InChIInChI=1S/C10H16O5S/c1-9(2)7-3-4-10(9,8(11)5-7)6-13-14-15-16-12/h7,12H,3-6H2,1-2H3/p-1
InChIKeyPRLIQFJGRFDSCY-UHFFFAOYSA-M
MW247.29 g/mol
LogP2.04
Rot. Bonds5

About 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 140699391) has the molecular formula C10H15O5S- and a molecular weight of 247.29 g/mol. Its IUPAC name is 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID140699391
Molecular FormulaC10H15O5S-
Molecular Weight247.29 g/mol
Exact Mass247.06
IUPAC Name7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(COOOS[O-])C(=O)C2
InChIInChI=1S/C10H16O5S/c1-9(2)7-3-4-10(9,8(11)5-7)6-13-14-15-16-12/h7,12H,3-6H2,1-2H3/p-1
InChIKeyPRLIQFJGRFDSCY-UHFFFAOYSA-M
XLogP2.04
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90295272
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite
CID 59434273
7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174396903
7,7-dimethyl-1-(2-methylpropoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174300096
CID 90772571
CID 90772571
7,7-dimethyl-1-(methylperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 90381227
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl dihydrogen phosphate
CID 174251091
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
CID 174754651
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
CID 102055976
CID 102055976

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one (CID 140699391) is 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(COOOS[O-])C(=O)C2.
What is the InChIKey of 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is PRLIQFJGRFDSCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O5S/c1-9(2)7-3-4-10(9,8(11)5-7)6-13-14-15-16-12/h7,12H,3-6H2,1-2H3/p-1.
What are the key properties of 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 247.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 140699391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).