[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite

C10H15O4S- — CID 59434273

IUPAC[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite
SMILESCC1(C)C2CC[C@]1(COS(=O)[O-])C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-14-15(12)13/h7H,3-6H2,1-2H3,(H,12,13)/p-1/t7?,10-/m0/s1
InChIKeyDCEOEBOPAUTYLU-MHPPCMCBSA-M
MW231.29 g/mol
LogP1.19
Rot. Bonds3

About [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite

[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite (PubChem CID 59434273) has the molecular formula C10H15O4S- and a molecular weight of 231.29 g/mol. Its IUPAC name is [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite.

Molecular Properties

Compound Name[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite
PubChem CID59434273
Molecular FormulaC10H15O4S-
Molecular Weight231.29 g/mol
Exact Mass231.07
IUPAC Name[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite
SMILESCC1(C)C2CC[C@]1(COS(=O)[O-])C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-14-15(12)13/h7H,3-6H2,1-2H3,(H,12,13)/p-1/t7?,10-/m0/s1
InChIKeyDCEOEBOPAUTYLU-MHPPCMCBSA-M
XLogP1.19
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 90772571
CID 90772571
7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174396903
2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide
CID 11379119
7,7-dimethyl-1-(2-methylpropoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174300096
7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 140699391
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
CID 174754651
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl dihydrogen phosphate
CID 174251091
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-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90295272
CID 53427530
CID 53427530

Frequently Asked Questions

What is the IUPAC name of [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite?
The IUPAC name of [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite (CID 59434273) is [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite.
What is the SMILES notation for [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite?
The canonical SMILES for [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite is CC1(C)C2CC[C@]1(COS(=O)[O-])C(=O)C2.
What is the InChIKey of [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite?
The InChIKey is DCEOEBOPAUTYLU-MHPPCMCBSA-M. The full InChI is InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-14-15(12)13/h7H,3-6H2,1-2H3,(H,12,13)/p-1/t7?,10-/m0/s1.
What are the key properties of [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite?
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite has a molecular weight of 231.29 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite is sourced from PubChem (CID 59434273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).