(2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C8H11O4S- — CID 58860320

IUPAC(2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESO=C1CC2CCC1(CS(=O)(=O)[O-])C2
InChIInChI=1S/C8H12O4S/c9-7-3-6-1-2-8(7,4-6)5-13(10,11)12/h6H,1-5H2,(H,10,11,12)/p-1
InChIKeyADRPPOAZEODZBP-UHFFFAOYSA-M
MW203.24 g/mol
LogP0.29
Rot. Bonds2

About (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

(2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 58860320) has the molecular formula C8H11O4S- and a molecular weight of 203.24 g/mol. Its IUPAC name is (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name(2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID58860320
Molecular FormulaC8H11O4S-
Molecular Weight203.24 g/mol
Exact Mass203.04
IUPAC Name(2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESO=C1CC2CCC1(CS(=O)(=O)[O-])C2
InChIInChI=1S/C8H12O4S/c9-7-3-6-1-2-8(7,4-6)5-13(10,11)12/h6H,1-5H2,(H,10,11,12)/p-1
InChIKeyADRPPOAZEODZBP-UHFFFAOYSA-M
XLogP0.29
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;propane
CID 160794467
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
(1S,6R)-1-(hydroxymethyl)bicyclo[4.2.1]nonan-2-one
CID 10678692
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium
CID 139201811
bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)
CID 139195210
(4,7,7-trimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 170545467
[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 7017192
bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 23114451
dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium
CID 59999966
2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 71623114
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium
CID 22389813

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 58860320) is (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is O=C1CC2CCC1(CS(=O)(=O)[O-])C2.
What is the InChIKey of (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is ADRPPOAZEODZBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O4S/c9-7-3-6-1-2-8(7,4-6)5-13(10,11)12/h6H,1-5H2,(H,10,11,12)/p-1.
What are the key properties of (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
(2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 203.24 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 58860320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).