1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one

C17H20ClFO3S — CID 44567372

IUPAC1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one
SMILESCCCC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H20ClFO3S/c1-2-5-16(20)14-6-3-4-7-17(14)23(21,22)11-12-8-9-13(19)10-15(12)18/h6,8-10,17H,2-5,7,11H2,1H3
InChIKeyIYUBMLMRBYNIRS-UHFFFAOYSA-N
MW358.86 g/mol
LogP4.24
Rot. Bonds6

About 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one

1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one (PubChem CID 44567372) has the molecular formula C17H20ClFO3S and a molecular weight of 358.86 g/mol. Its IUPAC name is 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one
PubChem CID44567372
Molecular FormulaC17H20ClFO3S
Molecular Weight358.86 g/mol
Exact Mass358.08
IUPAC Name1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one
SMILESCCCC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H20ClFO3S/c1-2-5-16(20)14-6-3-4-7-17(14)23(21,22)11-12-8-9-13(19)10-15(12)18/h6,8-10,17H,2-5,7,11H2,1H3
InChIKeyIYUBMLMRBYNIRS-UHFFFAOYSA-N
XLogP4.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.86
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one?
The IUPAC name of 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one (CID 44567372) is 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one.
What is the SMILES notation for 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one?
The canonical SMILES for 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one is CCCC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one?
The InChIKey is IYUBMLMRBYNIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFO3S/c1-2-5-16(20)14-6-3-4-7-17(14)23(21,22)11-12-8-9-13(19)10-15(12)18/h6,8-10,17H,2-5,7,11H2,1H3.
What are the key properties of 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one?
1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one has a molecular weight of 358.86 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]butan-1-one is sourced from PubChem (CID 44567372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).