5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid

C20H28O9S — CID 25009152

IUPAC5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid
SMILESCC(OC(=O)CCCCC(=O)OCc1ccccc1)OC(=O)CCCCS(=O)(=O)O
InChIInChI=1S/C20H28O9S/c1-16(29-20(23)13-7-8-14-30(24,25)26)28-19(22)12-6-5-11-18(21)27-15-17-9-3-2-4-10-17/h2-4,9-10,16H,5-8,11-15H2,1H3,(H,24,25,26)
InChIKeyMECGSSBFZSUDTM-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.78
Rot. Bonds14

About 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid

5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid (PubChem CID 25009152) has the molecular formula C20H28O9S and a molecular weight of 444.50 g/mol. Its IUPAC name is 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid.

Molecular Properties

Compound Name5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid
PubChem CID25009152
Molecular FormulaC20H28O9S
Molecular Weight444.50 g/mol
Exact Mass444.15
IUPAC Name5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid
SMILESCC(OC(=O)CCCCC(=O)OCc1ccccc1)OC(=O)CCCCS(=O)(=O)O
InChIInChI=1S/C20H28O9S/c1-16(29-20(23)13-7-8-14-30(24,25)26)28-19(22)12-6-5-11-18(21)27-15-17-9-3-2-4-10-17/h2-4,9-10,16H,5-8,11-15H2,1H3,(H,24,25,26)
InChIKeyMECGSSBFZSUDTM-UHFFFAOYSA-N
XLogP2.78
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid?
The IUPAC name of 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid (CID 25009152) is 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid.
What is the SMILES notation for 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid?
The canonical SMILES for 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid is CC(OC(=O)CCCCC(=O)OCc1ccccc1)OC(=O)CCCCS(=O)(=O)O.
What is the InChIKey of 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid?
The InChIKey is MECGSSBFZSUDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O9S/c1-16(29-20(23)13-7-8-14-30(24,25)26)28-19(22)12-6-5-11-18(21)27-15-17-9-3-2-4-10-17/h2-4,9-10,16H,5-8,11-15H2,1H3,(H,24,25,26).
What are the key properties of 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid?
5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid has a molecular weight of 444.50 g/mol, XLogP of 2.78, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[1-(6-oxo-6-phenylmethoxyhexanoyl)oxyethoxy]pentane-1-sulfonic acid is sourced from PubChem (CID 25009152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).