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

C20H25ClFNO9S — CID 16659591

IUPACethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-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)CO)O2
InChIInChI=1S/C20H25ClFNO9S/c1-2-30-19(27)12-8-20(31-10-16(32-20)18(26)15(25)9-24)6-5-17(12)33(28,29)23-14-4-3-11(22)7-13(14)21/h3-4,7-8,15-18,23-26H,2,5-6,9-10H2,1H3
InChIKeyJSTUXXRPRZBABK-UHFFFAOYSA-N
MW509.94 g/mol
LogP0.70
Rot. Bonds8

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

ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16659591) has the molecular formula C20H25ClFNO9S and a molecular weight of 509.94 g/mol. Its IUPAC name is ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16659591
Molecular FormulaC20H25ClFNO9S
Molecular Weight509.94 g/mol
Exact Mass509.09
IUPAC Nameethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-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)CO)O2
InChIInChI=1S/C20H25ClFNO9S/c1-2-30-19(27)12-8-20(31-10-16(32-20)18(26)15(25)9-24)6-5-17(12)33(28,29)23-14-4-3-11(22)7-13(14)21/h3-4,7-8,15-18,23-26H,2,5-6,9-10H2,1H3
InChIKeyJSTUXXRPRZBABK-UHFFFAOYSA-N
XLogP0.70
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.94
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-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-trihydroxypropyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16659591) is ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-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-trihydroxypropyl)-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-trihydroxypropyl)-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)CO)O2.
What is the InChIKey of ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is JSTUXXRPRZBABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO9S/c1-2-30-19(27)12-8-20(31-10-16(32-20)18(26)15(25)9-24)6-5-17(12)33(28,29)23-14-4-3-11(22)7-13(14)21/h3-4,7-8,15-18,23-26H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 509.94 g/mol, XLogP of 0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-(1,2,3-trihydroxypropyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16659591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).