(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate

C9H13O4S- — CID 59415686

IUPAC(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(S(=O)(=O)[O-])C(=O)C2
InChIInChI=1S/C9H14O4S/c1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)/p-1/t6-,9-/m1/s1
InChIKeyIXWZXBXSJGVUDC-HZGVNTEJSA-M
MW217.27 g/mol
LogP0.68
Rot. Bonds1

About (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate

(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate (PubChem CID 59415686) has the molecular formula C9H13O4S- and a molecular weight of 217.27 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
PubChem CID59415686
Molecular FormulaC9H13O4S-
Molecular Weight217.27 g/mol
Exact Mass217.05
IUPAC Name(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(S(=O)(=O)[O-])C(=O)C2
InChIInChI=1S/C9H14O4S/c1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)/p-1/t6-,9-/m1/s1
InChIKeyIXWZXBXSJGVUDC-HZGVNTEJSA-M
XLogP0.68
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.68
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

7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid
CID 12817179
azanium;methyl sulfate;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 160904354
[(2S)-3-bromo-2-methylpropyl] 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate
CID 122226260
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
N-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 573997
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 170157458
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 90200964

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate?
The IUPAC name of (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate (CID 59415686) is (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate.
What is the SMILES notation for (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate?
The canonical SMILES for (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate is CC1(C)[C@@H]2CC[C@@]1(S(=O)(=O)[O-])C(=O)C2.
What is the InChIKey of (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate?
The InChIKey is IXWZXBXSJGVUDC-HZGVNTEJSA-M. The full InChI is InChI=1S/C9H14O4S/c1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)/p-1/t6-,9-/m1/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate?
(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate has a molecular weight of 217.27 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate is sourced from PubChem (CID 59415686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).