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

C16H18ClFO3S — CID 44567371

IUPAC1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one
SMILESCCC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFO3S/c1-2-15(19)13-5-3-4-6-16(13)22(20,21)10-11-7-8-12(18)9-14(11)17/h5,7-9,16H,2-4,6,10H2,1H3
InChIKeyIYUCIZFRZDVULX-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.85
Rot. Bonds5

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

1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one (PubChem CID 44567371) has the molecular formula C16H18ClFO3S and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one
PubChem CID44567371
Molecular FormulaC16H18ClFO3S
Molecular Weight344.84 g/mol
Exact Mass344.06
IUPAC Name1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one
SMILESCCC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFO3S/c1-2-15(19)13-5-3-4-6-16(13)22(20,21)10-11-7-8-12(18)9-14(11)17/h5,7-9,16H,2-4,6,10H2,1H3
InChIKeyIYUCIZFRZDVULX-UHFFFAOYSA-N
XLogP3.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.85
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]propan-1-one?
The IUPAC name of 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one (CID 44567371) is 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one.
What is the SMILES notation for 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one?
The canonical SMILES for 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one is CCC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one?
The InChIKey is IYUCIZFRZDVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO3S/c1-2-15(19)13-5-3-4-6-16(13)22(20,21)10-11-7-8-12(18)9-14(11)17/h5,7-9,16H,2-4,6,10H2,1H3.
What are the key properties of 1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one?
1-[6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexen-1-yl]propan-1-one has a molecular weight of 344.84 g/mol, XLogP of 3.85, 5 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]propan-1-one is sourced from PubChem (CID 44567371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).