2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one

C16H22O3S — CID 64636781

IUPAC2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)S(=O)(=O)C2CCCC2)cc1C
InChIInChI=1S/C16H22O3S/c1-11-8-9-14(10-12(11)2)16(17)13(3)20(18,19)15-6-4-5-7-15/h8-10,13,15H,4-7H2,1-3H3
InChIKeyZIEYHAMVVHXDSA-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.23
Rot. Bonds4

About 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one

2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 64636781) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID64636781
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)S(=O)(=O)C2CCCC2)cc1C
InChIInChI=1S/C16H22O3S/c1-11-8-9-14(10-12(11)2)16(17)13(3)20(18,19)15-6-4-5-7-15/h8-10,13,15H,4-7H2,1-3H3
InChIKeyZIEYHAMVVHXDSA-UHFFFAOYSA-N
XLogP3.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one (CID 64636781) is 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)S(=O)(=O)C2CCCC2)cc1C.
What is the InChIKey of 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is ZIEYHAMVVHXDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-11-8-9-14(10-12(11)2)16(17)13(3)20(18,19)15-6-4-5-7-15/h8-10,13,15H,4-7H2,1-3H3.
What are the key properties of 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one?
2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 294.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 64636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).