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

C23H32FNO8S — CID 16659750

IUPACethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C23H32FNO8S/c1-3-5-6-15-11-16(24)7-8-18(15)25-34(29,30)21-9-10-23(12-17(21)22(28)31-4-2)32-19(13-26)20(14-27)33-23/h7-8,11-12,19-21,25-27H,3-6,9-10,13-14H2,1-2H3
InChIKeyRPBHIWBPDCSWOA-UHFFFAOYSA-N
MW501.57 g/mol
LogP2.03
Rot. Bonds10

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

ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16659750) has the molecular formula C23H32FNO8S and a molecular weight of 501.57 g/mol. Its IUPAC name is ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16659750
Molecular FormulaC23H32FNO8S
Molecular Weight501.57 g/mol
Exact Mass501.18
IUPAC Nameethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C23H32FNO8S/c1-3-5-6-15-11-16(24)7-8-18(15)25-34(29,30)21-9-10-23(12-17(21)22(28)31-4-2)32-19(13-26)20(14-27)33-23/h7-8,11-12,19-21,25-27H,3-6,9-10,13-14H2,1-2H3
InChIKeyRPBHIWBPDCSWOA-UHFFFAOYSA-N
XLogP2.03
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16659750) is ethyl 8-[(2-butyl-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-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2.
What is the InChIKey of ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is RPBHIWBPDCSWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO8S/c1-3-5-6-15-11-16(24)7-8-18(15)25-34(29,30)21-9-10-23(12-17(21)22(28)31-4-2)32-19(13-26)20(14-27)33-23/h7-8,11-12,19-21,25-27H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 501.57 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-butyl-4-fluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16659750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).