ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C19H23BrFNO8S — CID 16660083

IUPACethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Br)OC(CO)C(CO)O2
InChIInChI=1S/C19H23BrFNO8S/c1-2-28-18(25)12-8-19(29-15(9-23)16(10-24)30-19)6-5-17(12)31(26,27)22-14-4-3-11(21)7-13(14)20/h3-4,7-8,15-17,22-24H,2,5-6,9-10H2,1H3
InChIKeyWQYPOIZNSNFZNA-UHFFFAOYSA-N
MW524.36 g/mol
LogP1.45
Rot. Bonds7

About ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16660083) has the molecular formula C19H23BrFNO8S and a molecular weight of 524.36 g/mol. Its IUPAC name is ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16660083
Molecular FormulaC19H23BrFNO8S
Molecular Weight524.36 g/mol
Exact Mass523.03
IUPAC Nameethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Br)OC(CO)C(CO)O2
InChIInChI=1S/C19H23BrFNO8S/c1-2-28-18(25)12-8-19(29-15(9-23)16(10-24)30-19)6-5-17(12)31(26,27)22-14-4-3-11(21)7-13(14)20/h3-4,7-8,15-17,22-24H,2,5-6,9-10H2,1H3
InChIKeyWQYPOIZNSNFZNA-UHFFFAOYSA-N
XLogP1.45
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.36
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16660083) is ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Br)OC(CO)C(CO)O2.
What is the InChIKey of ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is WQYPOIZNSNFZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO8S/c1-2-28-18(25)12-8-19(29-15(9-23)16(10-24)30-19)6-5-17(12)31(26,27)22-14-4-3-11(21)7-13(14)20/h3-4,7-8,15-17,22-24H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 524.36 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16660083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).