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

C21H27ClFNO10S — CID 16659592

IUPACethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)OCC(C(O)C(O)C(O)CO)O2
InChIInChI=1S/C21H27ClFNO10S/c1-2-32-20(29)12-8-21(33-10-16(34-21)19(28)18(27)15(26)9-25)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
InChIKeyFMOMGHAHYHBEGG-UHFFFAOYSA-N
MW539.96 g/mol
LogP0.06
Rot. Bonds9

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

ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16659592) has the molecular formula C21H27ClFNO10S and a molecular weight of 539.96 g/mol. Its IUPAC name is ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16659592
Molecular FormulaC21H27ClFNO10S
Molecular Weight539.96 g/mol
Exact Mass539.10
IUPAC Nameethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)OCC(C(O)C(O)C(O)CO)O2
InChIInChI=1S/C21H27ClFNO10S/c1-2-32-20(29)12-8-21(33-10-16(34-21)19(28)18(27)15(26)9-25)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
InChIKeyFMOMGHAHYHBEGG-UHFFFAOYSA-N
XLogP0.06
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.96
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16659592) is ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)OCC(C(O)C(O)C(O)CO)O2.
What is the InChIKey of ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is FMOMGHAHYHBEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFNO10S/c1-2-32-20(29)12-8-21(33-10-16(34-21)19(28)18(27)15(26)9-25)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-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 539.96 g/mol, XLogP of 0.06, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3,4-tetrahydroxybutyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16659592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).