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

C21H27BrFNO10S — CID 16660084

IUPACethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Br)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C21H27BrFNO10S/c1-2-32-20(29)12-8-21(33-18(15(27)9-25)19(34-21)16(28)10-26)6-5-17(12)35(30,31)24-14-4-3-11(23)7-13(14)22/h3-4,7-8,15-19,24-28H,2,5-6,9-10H2,1H3
InChIKeyRRABXBHUUSDAKW-UHFFFAOYSA-N
MW584.41 g/mol
LogP0.17
Rot. Bonds9

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

ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16660084) has the molecular formula C21H27BrFNO10S and a molecular weight of 584.41 g/mol. Its IUPAC name is ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16660084
Molecular FormulaC21H27BrFNO10S
Molecular Weight584.41 g/mol
Exact Mass583.05
IUPAC Nameethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Br)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C21H27BrFNO10S/c1-2-32-20(29)12-8-21(33-18(15(27)9-25)19(34-21)16(28)10-26)6-5-17(12)35(30,31)24-14-4-3-11(23)7-13(14)22/h3-4,7-8,15-19,24-28H,2,5-6,9-10H2,1H3
InChIKeyRRABXBHUUSDAKW-UHFFFAOYSA-N
XLogP0.17
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.41
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16660084) is ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-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(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Br)OC(C(O)CO)C(C(O)CO)O2.
What is the InChIKey of ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is RRABXBHUUSDAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFNO10S/c1-2-32-20(29)12-8-21(33-18(15(27)9-25)19(34-21)16(28)10-26)6-5-17(12)35(30,31)24-14-4-3-11(23)7-13(14)22/h3-4,7-8,15-19,24-28H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 584.41 g/mol, XLogP of 0.17, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-bromo-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16660084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).