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

C15H16ClFO4S — CID 44567361

IUPACmethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H16ClFO4S/c1-21-15(18)12-4-2-3-5-14(12)22(19,20)9-10-6-7-11(17)8-13(10)16/h4,6-8,14H,2-3,5,9H2,1H3
InChIKeyXXLRGZYGGXUPLR-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.05
Rot. Bonds4

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

methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (PubChem CID 44567361) has the molecular formula C15H16ClFO4S and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
PubChem CID44567361
Molecular FormulaC15H16ClFO4S
Molecular Weight346.81 g/mol
Exact Mass346.04
IUPAC Namemethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H16ClFO4S/c1-21-15(18)12-4-2-3-5-14(12)22(19,20)9-10-6-7-11(17)8-13(10)16/h4,6-8,14H,2-3,5,9H2,1H3
InChIKeyXXLRGZYGGXUPLR-UHFFFAOYSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (CID 44567361) is methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is COC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The InChIKey is XXLRGZYGGXUPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFO4S/c1-21-15(18)12-4-2-3-5-14(12)22(19,20)9-10-6-7-11(17)8-13(10)16/h4,6-8,14H,2-3,5,9H2,1H3.
What are the key properties of methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 44567361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).