ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

C16H18Cl2O4S — CID 44567337

IUPACethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2O4S/c1-2-22-16(19)12-5-3-4-6-15(12)23(20,21)10-11-7-8-13(17)14(18)9-11/h5,7-9,15H,2-4,6,10H2,1H3
InChIKeyYENLDKBFBOHYPS-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.95
Rot. Bonds5

About ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate

ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (PubChem CID 44567337) has the molecular formula C16H18Cl2O4S and a molecular weight of 377.29 g/mol. Its IUPAC name is ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
PubChem CID44567337
Molecular FormulaC16H18Cl2O4S
Molecular Weight377.29 g/mol
Exact Mass376.03
IUPAC Nameethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2O4S/c1-2-22-16(19)12-5-3-4-6-15(12)23(20,21)10-11-7-8-13(17)14(18)9-11/h5,7-9,15H,2-4,6,10H2,1H3
InChIKeyYENLDKBFBOHYPS-UHFFFAOYSA-N
XLogP3.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate (CID 44567337) is ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
The InChIKey is YENLDKBFBOHYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O4S/c1-2-22-16(19)12-5-3-4-6-15(12)23(20,21)10-11-7-8-13(17)14(18)9-11/h5,7-9,15H,2-4,6,10H2,1H3.
What are the key properties of ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate?
ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate has a molecular weight of 377.29 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3,4-dichlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 44567337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).