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

C25H36FNO10S — CID 16659751

IUPACethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C25H36FNO10S/c1-3-5-6-15-11-16(26)7-8-18(15)27-38(33,34)21-9-10-25(12-17(21)24(32)35-4-2)36-22(19(30)13-28)23(37-25)20(31)14-29/h7-8,11-12,19-23,27-31H,3-6,9-10,13-14H2,1-2H3
InChIKeyYULJUZWNHOHROJ-UHFFFAOYSA-N
MW561.63 g/mol
LogP0.75
Rot. Bonds12

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

ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16659751) has the molecular formula C25H36FNO10S and a molecular weight of 561.63 g/mol. Its IUPAC name is ethyl 8-[(2-butyl-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-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16659751
Molecular FormulaC25H36FNO10S
Molecular Weight561.63 g/mol
Exact Mass561.20
IUPAC Nameethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C25H36FNO10S/c1-3-5-6-15-11-16(26)7-8-18(15)27-38(33,34)21-9-10-25(12-17(21)24(32)35-4-2)36-22(19(30)13-28)23(37-25)20(31)14-29/h7-8,11-12,19-23,27-31H,3-6,9-10,13-14H2,1-2H3
InChIKeyYULJUZWNHOHROJ-UHFFFAOYSA-N
XLogP0.75
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-butyl-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-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16659751) is ethyl 8-[(2-butyl-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-butyl-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-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2.
What is the InChIKey of ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is YULJUZWNHOHROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO10S/c1-3-5-6-15-11-16(26)7-8-18(15)27-38(33,34)21-9-10-25(12-17(21)24(32)35-4-2)36-22(19(30)13-28)23(37-25)20(31)14-29/h7-8,11-12,19-23,27-31H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 561.63 g/mol, XLogP of 0.75, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(1,2-dihydroxyethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16659751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).