ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

C16H18ClFO4S — CID 44567339

IUPACethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFO4S/c1-2-22-16(19)12-5-3-4-6-15(12)23(20,21)10-11-7-8-14(18)13(17)9-11/h5,7-9,15H,2-4,6,10H2,1H3
InChIKeyTUTXPFRCFLJDJM-UHFFFAOYSA-N
MW360.83 g/mol
LogP3.44
Rot. Bonds5

About ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (PubChem CID 44567339) has the molecular formula C16H18ClFO4S and a molecular weight of 360.83 g/mol. Its IUPAC name is ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
PubChem CID44567339
Molecular FormulaC16H18ClFO4S
Molecular Weight360.83 g/mol
Exact Mass360.06
IUPAC Nameethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFO4S/c1-2-22-16(19)12-5-3-4-6-15(12)23(20,21)10-11-7-8-14(18)13(17)9-11/h5,7-9,15H,2-4,6,10H2,1H3
InChIKeyTUTXPFRCFLJDJM-UHFFFAOYSA-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 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (CID 44567339) is ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The InChIKey is TUTXPFRCFLJDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFO4S/c1-2-22-16(19)12-5-3-4-6-15(12)23(20,21)10-11-7-8-14(18)13(17)9-11/h5,7-9,15H,2-4,6,10H2,1H3.
What are the key properties of ethyl 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
ethyl 6-[(3-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 6-[(3-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 44567339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).