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

C₁₀H₁₃ClO₄S — CID 98115781

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 CID: 98115781
• Molecular Formula: C₁₀H₁₃ClO₄S
• Molecular Weight: 264.73 g/mol
• Exact Mass: 264.02
• IUPAC Name: [(1S,4R)-7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride
• SMILES: CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)Cl)C(=O)C2=O
• InChI: 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
• InChIKey: MXMGFUNWQUEXIL-QUBYGPBYSA-N
• XLogP: 1.13
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.73
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 98115781 — identifiers, structure, computed properties (public domain)

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