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

C24H34FNO8S — CID 68927802

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

(2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (PubChem CID 68927802) has the molecular formula C24H34FNO8S and a molecular weight of 515.60 g/mol. Its IUPAC name is (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
• PubChem CID: 68927802
• Molecular Formula: C24H34FNO8S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.20
• IUPAC Name: (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
• SMILES: CCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)O)O[C@@H](CO)[C@H](CO)O2
• InChI: InChI=1S/C24H34FNO8S/c1-2-3-4-5-6-7-16-12-17(25)8-9-19(16)26-35(31,32)22-10-11-24(13-18(22)23(29)30)33-20(14-27)21(15-28)34-24/h8-9,12-13,20-22,26-28H,2-7,10-11,14-15H2,1H3,(H,29,30)/t20-,21-,22?/m0/s1
• InChIKey: BQWWKIXFAFBUMG-LGTSYYJHSA-N
• XLogP: 2.72
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?

The IUPAC name of (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (CID 68927802) is (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

What is the SMILES notation for (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?

The canonical SMILES for (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is CCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)O)O[C@@H](CO)[C@H](CO)O2.

What is the InChIKey of (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?

The InChIKey is BQWWKIXFAFBUMG-LGTSYYJHSA-N. The full InChI is InChI=1S/C24H34FNO8S/c1-2-3-4-5-6-7-16-12-17(25)8-9-19(16)26-35(31,32)22-10-11-24(13-18(22)23(29)30)33-20(14-27)21(15-28)34-24/h8-9,12-13,20-22,26-28H,2-7,10-11,14-15H2,1H3,(H,29,30)/t20-,21-,22?/m0/s1.

What are the key properties of (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?

(2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid has a molecular weight of 515.60 g/mol, XLogP of 2.72, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is sourced from PubChem (CID 68927802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).