[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride

C10H13ClO4S — CID 98115781

IUPAC[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Cl)C(=O)C2=O
InChIInChI=1S/C10H13ClO4S/c1-9(2)6-3-4-10(9,5-16(11,14)15)8(13)7(6)12/h6H,3-5H2,1-2H3/t6-,10+/m0/s1
InChIKeyMXMGFUNWQUEXIL-QUBYGPBYSA-N
MW264.73 g/mol
LogP1.13
Rot. Bonds2

About [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride

[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride (PubChem CID 98115781) has the molecular formula C10H13ClO4S and a molecular weight of 264.73 g/mol. Its IUPAC name is [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride.

Molecular Properties

Compound Name[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
PubChem CID98115781
Molecular FormulaC10H13ClO4S
Molecular Weight264.73 g/mol
Exact Mass264.02
IUPAC Name[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Cl)C(=O)C2=O
InChIInChI=1S/C10H13ClO4S/c1-9(2)6-3-4-10(9,5-16(11,14)15)8(13)7(6)12/h6H,3-5H2,1-2H3/t6-,10+/m0/s1
InChIKeyMXMGFUNWQUEXIL-QUBYGPBYSA-N
XLogP1.13
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride with MolForge

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Related Compounds

(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 22078949
(1S,4R)-1-(fluoromethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 129433758
1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5240848
1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 5198403
2-[(1S,4S)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]ethyl acetate
CID 11064447
(3,3-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 14867274
(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
CID 148551868
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
[3-[[4-[(E)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 71478352
CID 159430806
CID 159430806
(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methyl 4-(dimethylamino)benzoate
CID 101352153
[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 57183569

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride?
The IUPAC name of [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride (CID 98115781) is [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride.
What is the SMILES notation for [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride?
The canonical SMILES for [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Cl)C(=O)C2=O.
What is the InChIKey of [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride?
The InChIKey is MXMGFUNWQUEXIL-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H13ClO4S/c1-9(2)6-3-4-10(9,5-16(11,14)15)8(13)7(6)12/h6H,3-5H2,1-2H3/t6-,10+/m0/s1.
What are the key properties of [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride?
[(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride has a molecular weight of 264.73 g/mol, XLogP of 1.13, 2 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-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride is sourced from PubChem (CID 98115781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).