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

C24H34FNO8S — CID 16660240

IUPACethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C24H34FNO8S/c1-3-5-6-7-16-12-17(25)8-9-19(16)26-35(30,31)22-10-11-24(13-18(22)23(29)32-4-2)33-20(14-27)21(15-28)34-24/h8-9,12-13,20-22,26-28H,3-7,10-11,14-15H2,1-2H3
InChIKeyRFGUXGBSIJQOEP-UHFFFAOYSA-N
MW515.60 g/mol
LogP2.42
Rot. Bonds11

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

ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16660240) has the molecular formula C24H34FNO8S and a molecular weight of 515.60 g/mol. Its IUPAC name is ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16660240
Molecular FormulaC24H34FNO8S
Molecular Weight515.60 g/mol
Exact Mass515.20
IUPAC Nameethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C24H34FNO8S/c1-3-5-6-7-16-12-17(25)8-9-19(16)26-35(30,31)22-10-11-24(13-18(22)23(29)32-4-2)33-20(14-27)21(15-28)34-24/h8-9,12-13,20-22,26-28H,3-7,10-11,14-15H2,1-2H3
InChIKeyRFGUXGBSIJQOEP-UHFFFAOYSA-N
XLogP2.42
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16660240) is ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2.
What is the InChIKey of ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is RFGUXGBSIJQOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FNO8S/c1-3-5-6-7-16-12-17(25)8-9-19(16)26-35(30,31)22-10-11-24(13-18(22)23(29)32-4-2)33-20(14-27)21(15-28)34-24/h8-9,12-13,20-22,26-28H,3-7,10-11,14-15H2,1-2H3.
What are the key properties of ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16660240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).