ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

C16H18ClFO4S — CID 25113730

IUPACethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFO4S/c1-2-22-16(19)13-5-3-4-6-15(13)23(20,21)10-11-7-8-12(18)9-14(11)17/h5,7-9,15H,2-4,6,10H2,1H3/t15-/m1/s1
InChIKeyKOBUOXDVUDRKJX-OAHLLOKOSA-N
MW360.83 g/mol
LogP3.44
Rot. Bonds5

About ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (PubChem CID 25113730) has the molecular formula C16H18ClFO4S and a molecular weight of 360.83 g/mol. Its IUPAC name is ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
PubChem CID25113730
Molecular FormulaC16H18ClFO4S
Molecular Weight360.83 g/mol
Exact Mass360.06
IUPAC Nameethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H18ClFO4S/c1-2-22-16(19)13-5-3-4-6-15(13)23(20,21)10-11-7-8-12(18)9-14(11)17/h5,7-9,15H,2-4,6,10H2,1H3/t15-/m1/s1
InChIKeyKOBUOXDVUDRKJX-OAHLLOKOSA-N
XLogP3.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (CID 25113730) is ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The InChIKey is KOBUOXDVUDRKJX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18ClFO4S/c1-2-22-16(19)13-5-3-4-6-15(13)23(20,21)10-11-7-8-12(18)9-14(11)17/h5,7-9,15H,2-4,6,10H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate has a molecular weight of 360.83 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 25113730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).