2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one

C15H20O3S — CID 44577472

IUPAC2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one
SMILESCc1cccc(S(=O)(=O)C2CCCCCC2=O)c1C
InChIInChI=1S/C15H20O3S/c1-11-7-6-10-14(12(11)2)19(17,18)15-9-5-3-4-8-13(15)16/h6-7,10,15H,3-5,8-9H2,1-2H3
InChIKeyVXKBZIZBZMKFLU-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.98
Rot. Bonds2

About 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one

2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one (PubChem CID 44577472) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one
PubChem CID44577472
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one
SMILESCc1cccc(S(=O)(=O)C2CCCCCC2=O)c1C
InChIInChI=1S/C15H20O3S/c1-11-7-6-10-14(12(11)2)19(17,18)15-9-5-3-4-8-13(15)16/h6-7,10,15H,3-5,8-9H2,1-2H3
InChIKeyVXKBZIZBZMKFLU-UHFFFAOYSA-N
XLogP2.98
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one?
The IUPAC name of 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one (CID 44577472) is 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one.
What is the SMILES notation for 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one?
The canonical SMILES for 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one is Cc1cccc(S(=O)(=O)C2CCCCCC2=O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one?
The InChIKey is VXKBZIZBZMKFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-11-7-6-10-14(12(11)2)19(17,18)15-9-5-3-4-8-13(15)16/h6-7,10,15H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one?
2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one has a molecular weight of 280.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)sulfonylcycloheptan-1-one is sourced from PubChem (CID 44577472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).