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

C26H38FNO8S — CID 16659919

IUPACethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C26H38FNO8S/c1-3-5-6-7-8-9-18-14-19(27)10-11-21(18)28-37(32,33)24-12-13-26(15-20(24)25(31)34-4-2)35-22(16-29)23(17-30)36-26/h10-11,14-15,22-24,28-30H,3-9,12-13,16-17H2,1-2H3
InChIKeyCDANJXMPGKIHNR-UHFFFAOYSA-N
MW543.65 g/mol
LogP3.20
Rot. Bonds13

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

ethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16659919) has the molecular formula C26H38FNO8S and a molecular weight of 543.65 g/mol. Its IUPAC name is ethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16659919
Molecular FormulaC26H38FNO8S
Molecular Weight543.65 g/mol
Exact Mass543.23
IUPAC Nameethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2
InChIInChI=1S/C26H38FNO8S/c1-3-5-6-7-8-9-18-14-19(27)10-11-21(18)28-37(32,33)24-12-13-26(15-20(24)25(31)34-4-2)35-22(16-29)23(17-30)36-26/h10-11,14-15,22-24,28-30H,3-9,12-13,16-17H2,1-2H3
InChIKeyCDANJXMPGKIHNR-UHFFFAOYSA-N
XLogP3.20
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 53.20
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-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16659919) is ethyl 8-[(4-fluoro-2-heptylphenyl)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-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(CO)C(CO)O2.
What is the InChIKey of ethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is CDANJXMPGKIHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO8S/c1-3-5-6-7-8-9-18-14-19(27)10-11-21(18)28-37(32,33)24-12-13-26(15-20(24)25(31)34-4-2)35-22(16-29)23(17-30)36-26/h10-11,14-15,22-24,28-30H,3-9,12-13,16-17H2,1-2H3.
What are the key properties of ethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 543.65 g/mol, XLogP of 3.20, 13 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-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16659919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).