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

C12H13FO3S — CID 134820878

IUPAC3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one
SMILESO=C1CCC(CS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H13FO3S/c13-10-2-5-12(6-3-10)17(15,16)8-9-1-4-11(14)7-9/h2-3,5-6,9H,1,4,7-8H2
InChIKeyMQVQHXUKAJAKKN-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.97
Rot. Bonds3

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

3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one (PubChem CID 134820878) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one
PubChem CID134820878
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one
SMILESO=C1CCC(CS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H13FO3S/c13-10-2-5-12(6-3-10)17(15,16)8-9-1-4-11(14)7-9/h2-3,5-6,9H,1,4,7-8H2
InChIKeyMQVQHXUKAJAKKN-UHFFFAOYSA-N
XLogP1.97
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one?
The IUPAC name of 3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one (CID 134820878) is 3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one?
The canonical SMILES for 3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one is O=C1CCC(CS(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one?
The InChIKey is MQVQHXUKAJAKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c13-10-2-5-12(6-3-10)17(15,16)8-9-1-4-11(14)7-9/h2-3,5-6,9H,1,4,7-8H2.
What are the key properties of 3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one?
3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one has a molecular weight of 256.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfonylmethyl]cyclopentan-1-one is sourced from PubChem (CID 134820878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).