potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate

C18H29KO10S2 — CID 58969688

About potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate

potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate (PubChem CID 58969688) has the molecular formula C18H29KO10S2 and a molecular weight of 508.65 g/mol. Its IUPAC name is potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate
• PubChem CID: 58969688
• Molecular Formula: C18H29KO10S2
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.08
• IUPAC Name: potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate
• SMILES: C=C(COC(=O)CCO)COC(=O)CCSCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C18H30O10S2.K/c1-14(11-27-15(20)5-7-19)12-28-16(21)6-9-29-13-18(2,3)17(22)26-8-4-10-30(23,24)25;/h19H,1,4-13H2,2-3H3,(H,23,24,25);/q;+1/p-1
• InChIKey: JIZKKDGTAFPATD-UHFFFAOYSA-M
• XLogP: -2.36
• TPSA: 156.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate?

The IUPAC name of potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate (CID 58969688) is potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate.

What is the SMILES notation for potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate?

The canonical SMILES for potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate is C=C(COC(=O)CCO)COC(=O)CCSCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].[K+].

What is the InChIKey of potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate?

The InChIKey is JIZKKDGTAFPATD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O10S2.K/c1-14(11-27-15(20)5-7-19)12-28-16(21)6-9-29-13-18(2,3)17(22)26-8-4-10-30(23,24)25;/h19H,1,4-13H2,2-3H3,(H,23,24,25);/q;+1/p-1.

What are the key properties of potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate?

potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate has a molecular weight of 508.65 g/mol, XLogP of -2.36, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 58969688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).