2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one

C19H20O5S2 — CID 555498

IUPAC2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one
SMILESO=C1CCCC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O5S2/c20-18-13-7-8-15(18)14-19(25(21,22)16-9-3-1-4-10-16)26(23,24)17-11-5-2-6-12-17/h1-6,9-12,15,19H,7-8,13-14H2
InChIKeyQHGRMTJXTKBFAD-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.02
Rot. Bonds6

About 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one

2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one (PubChem CID 555498) has the molecular formula C19H20O5S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one
PubChem CID555498
Molecular FormulaC19H20O5S2
Molecular Weight392.50 g/mol
Exact Mass392.08
IUPAC Name2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one
SMILESO=C1CCCC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O5S2/c20-18-13-7-8-15(18)14-19(25(21,22)16-9-3-1-4-10-16)26(23,24)17-11-5-2-6-12-17/h1-6,9-12,15,19H,7-8,13-14H2
InChIKeyQHGRMTJXTKBFAD-UHFFFAOYSA-N
XLogP3.02
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
1,1-Diphenyl-3-(phenylsulfonyl)propan-2-one
CID 44437611
5-Phenyl-2-[(phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 2768905
cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163011
2-[(Phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 1486429
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
1,3-Bis-(toluene-4-sulfonyl)-propan-2-one
CID 4098479
1-(Benzenesulfonyl)-1,3-diphenylpropan-2-one
CID 357758
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
1,5-Bis(benzenesulfonyl)-1,5-diphenyl-pentan-3-one
CID 71570035
3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one?
The IUPAC name of 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one (CID 555498) is 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one?
The canonical SMILES for 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one is O=C1CCCC1CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one?
The InChIKey is QHGRMTJXTKBFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S2/c20-18-13-7-8-15(18)14-19(25(21,22)16-9-3-1-4-10-16)26(23,24)17-11-5-2-6-12-17/h1-6,9-12,15,19H,7-8,13-14H2.
What are the key properties of 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one?
2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one has a molecular weight of 392.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(benzenesulfonyl)ethyl]cyclopentan-1-one is sourced from PubChem (CID 555498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).