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

C25H36FNO8S — CID 16659915

IUPACethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C25H36FNO8S/c1-3-5-6-7-8-17-13-18(26)9-10-20(17)27-36(31,32)23-11-12-25(14-19(23)24(30)33-4-2)34-21(15-28)22(16-29)35-25/h9-10,13-14,21-23,27-29H,3-8,11-12,15-16H2,1-2H3
InChIKeyOZGOQEDKWQVTNG-UHFFFAOYSA-N
MW529.63 g/mol
LogP2.81
Rot. Bonds12

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

ethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16659915) has the molecular formula C25H36FNO8S and a molecular weight of 529.63 g/mol. Its IUPAC name is ethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16659915
Molecular FormulaC25H36FNO8S
Molecular Weight529.63 g/mol
Exact Mass529.21
IUPAC Nameethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C25H36FNO8S/c1-3-5-6-7-8-17-13-18(26)9-10-20(17)27-36(31,32)23-11-12-25(14-19(23)24(30)33-4-2)34-21(15-28)22(16-29)35-25/h9-10,13-14,21-23,27-29H,3-8,11-12,15-16H2,1-2H3
InChIKeyOZGOQEDKWQVTNG-UHFFFAOYSA-N
XLogP2.81
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.81
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-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16659915) is ethyl 8-[(4-fluoro-2-hexylphenyl)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-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2.
What is the InChIKey of ethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is OZGOQEDKWQVTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FNO8S/c1-3-5-6-7-8-17-13-18(26)9-10-20(17)27-36(31,32)23-11-12-25(14-19(23)24(30)33-4-2)34-21(15-28)22(16-29)35-25/h9-10,13-14,21-23,27-29H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of ethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 2.81, 12 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-hexylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16659915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).