ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C18H21BrO6S — CID 159403218

IUPACethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccccc1Br)OCCO2
InChIInChI=1S/C18H21BrO6S/c1-2-23-17(20)14-11-18(24-9-10-25-18)8-7-16(14)26(21,22)12-13-5-3-4-6-15(13)19/h3-6,11,16H,2,7-10,12H2,1H3
InChIKeyLNPUDXYTQHUYOX-UHFFFAOYSA-N
MW445.33 g/mol
LogP2.76
Rot. Bonds5

About ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 159403218) has the molecular formula C18H21BrO6S and a molecular weight of 445.33 g/mol. Its IUPAC name is ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID159403218
Molecular FormulaC18H21BrO6S
Molecular Weight445.33 g/mol
Exact Mass444.02
IUPAC Nameethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccccc1Br)OCCO2
InChIInChI=1S/C18H21BrO6S/c1-2-23-17(20)14-11-18(24-9-10-25-18)8-7-16(14)26(21,22)12-13-5-3-4-6-15(13)19/h3-6,11,16H,2,7-10,12H2,1H3
InChIKeyLNPUDXYTQHUYOX-UHFFFAOYSA-N
XLogP2.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 159403218) is ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccccc1Br)OCCO2.
What is the InChIKey of ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is LNPUDXYTQHUYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO6S/c1-2-23-17(20)14-11-18(24-9-10-25-18)8-7-16(14)26(21,22)12-13-5-3-4-6-15(13)19/h3-6,11,16H,2,7-10,12H2,1H3.
What are the key properties of ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 445.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 159403218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).