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

C27H40FNO8S — CID 16660242

IUPACethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C27H40FNO8S/c1-3-5-6-7-8-9-10-19-15-20(28)11-12-22(19)29-38(33,34)25-13-14-27(16-21(25)26(32)35-4-2)36-23(17-30)24(18-31)37-27/h11-12,15-16,23-25,29-31H,3-10,13-14,17-18H2,1-2H3
InChIKeyVFKVTNXESGYGRJ-UHFFFAOYSA-N
MW557.68 g/mol
LogP3.59
Rot. Bonds14

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

ethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16660242) has the molecular formula C27H40FNO8S and a molecular weight of 557.68 g/mol. Its IUPAC name is ethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16660242
Molecular FormulaC27H40FNO8S
Molecular Weight557.68 g/mol
Exact Mass557.25
IUPAC Nameethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C27H40FNO8S/c1-3-5-6-7-8-9-10-19-15-20(28)11-12-22(19)29-38(33,34)25-13-14-27(16-21(25)26(32)35-4-2)36-23(17-30)24(18-31)37-27/h11-12,15-16,23-25,29-31H,3-10,13-14,17-18H2,1-2H3
InChIKeyVFKVTNXESGYGRJ-UHFFFAOYSA-N
XLogP3.59
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.59
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-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16660242) is ethyl 8-[(4-fluoro-2-octylphenyl)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-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2.
What is the InChIKey of ethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is VFKVTNXESGYGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FNO8S/c1-3-5-6-7-8-9-10-19-15-20(28)11-12-22(19)29-38(33,34)25-13-14-27(16-21(25)26(32)35-4-2)36-23(17-30)24(18-31)37-27/h11-12,15-16,23-25,29-31H,3-10,13-14,17-18H2,1-2H3.
What are the key properties of ethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(4-fluoro-2-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 557.68 g/mol, XLogP of 3.59, 14 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-octylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16660242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).