3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one

C18H17FO5S2 — CID 142707159

IUPAC3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one
SMILESO=C1CCC(C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H17FO5S2/c19-14-7-10-17(11-8-14)26(23,24)18(13-6-9-15(20)12-13)25(21,22)16-4-2-1-3-5-16/h1-5,7-8,10-11,13,18H,6,9,12H2
InChIKeyRRJLDOBOKMLANX-UHFFFAOYSA-N
MW396.46 g/mol
LogP2.77
Rot. Bonds5

About 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one

3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one (PubChem CID 142707159) has the molecular formula C18H17FO5S2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one
PubChem CID142707159
Molecular FormulaC18H17FO5S2
Molecular Weight396.46 g/mol
Exact Mass396.05
IUPAC Name3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one
SMILESO=C1CCC(C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H17FO5S2/c19-14-7-10-17(11-8-14)26(23,24)18(13-6-9-15(20)12-13)25(21,22)16-4-2-1-3-5-16/h1-5,7-8,10-11,13,18H,6,9,12H2
InChIKeyRRJLDOBOKMLANX-UHFFFAOYSA-N
XLogP2.77
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one?
The IUPAC name of 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one (CID 142707159) is 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one.
What is the SMILES notation for 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one?
The canonical SMILES for 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one is O=C1CCC(C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one?
The InChIKey is RRJLDOBOKMLANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO5S2/c19-14-7-10-17(11-8-14)26(23,24)18(13-6-9-15(20)12-13)25(21,22)16-4-2-1-3-5-16/h1-5,7-8,10-11,13,18H,6,9,12H2.
What are the key properties of 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one?
3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one has a molecular weight of 396.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl-(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one is sourced from PubChem (CID 142707159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).