3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one

C14H18O3S — CID 64910030

IUPAC3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)C2CCC(=O)C2C)cc1C
InChIInChI=1S/C14H18O3S/c1-9-4-5-12(8-10(9)2)18(16,17)14-7-6-13(15)11(14)3/h4-5,8,11,14H,6-7H2,1-3H3
InChIKeyFSRFGUQJFZOONZ-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.44
Rot. Bonds2

About 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one

3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one (PubChem CID 64910030) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one
PubChem CID64910030
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)C2CCC(=O)C2C)cc1C
InChIInChI=1S/C14H18O3S/c1-9-4-5-12(8-10(9)2)18(16,17)14-7-6-13(15)11(14)3/h4-5,8,11,14H,6-7H2,1-3H3
InChIKeyFSRFGUQJFZOONZ-UHFFFAOYSA-N
XLogP2.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one (CID 64910030) is 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one is Cc1ccc(S(=O)(=O)C2CCC(=O)C2C)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one?
The InChIKey is FSRFGUQJFZOONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-9-4-5-12(8-10(9)2)18(16,17)14-7-6-13(15)11(14)3/h4-5,8,11,14H,6-7H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one?
3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one has a molecular weight of 266.36 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-2-methylcyclopentan-1-one is sourced from PubChem (CID 64910030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).