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

C10H13ClO4S — CID 22078949

IUPAC(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
SMILESCC1(C)C2CCC1(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
InChIKeyMXMGFUNWQUEXIL-UHFFFAOYSA-N
MW264.73 g/mol
LogP1.13
Rot. Bonds2

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

(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride (PubChem CID 22078949) has the molecular formula C10H13ClO4S and a molecular weight of 264.73 g/mol. Its IUPAC name is (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride.

Molecular Properties

Compound Name(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
PubChem CID22078949
Molecular FormulaC10H13ClO4S
Molecular Weight264.73 g/mol
Exact Mass264.02
IUPAC Name(7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
SMILESCC1(C)C2CCC1(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
InChIKeyMXMGFUNWQUEXIL-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride?
The IUPAC name of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride (CID 22078949) is (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride.
What is the SMILES notation for (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride?
The canonical SMILES for (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride is CC1(C)C2CCC1(CS(=O)(=O)Cl)C(=O)C2=O.
What is the InChIKey of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride?
The InChIKey is MXMGFUNWQUEXIL-UHFFFAOYSA-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.
What are the key properties of (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride?
(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 (7,7-dimethyl-2,3-dioxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride is sourced from PubChem (CID 22078949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).