3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid

C18H34O9S2 — CID 59718245

IUPAC3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid
SMILESCCC(C)C(=O)OCCOCOCCSCC(C)(C)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C18H34O9S2/c1-5-15(2)16(19)26-9-8-24-14-25-10-11-28-13-18(3,4)17(20)27-7-6-12-29(21,22)23/h15H,5-14H2,1-4H3,(H,21,22,23)
InChIKeyFSFSTAZDXLHTQX-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.15
Rot. Bonds17

About 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid

3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid (PubChem CID 59718245) has the molecular formula C18H34O9S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid
PubChem CID59718245
Molecular FormulaC18H34O9S2
Molecular Weight458.60 g/mol
Exact Mass458.16
IUPAC Name3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid
SMILESCCC(C)C(=O)OCCOCOCCSCC(C)(C)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C18H34O9S2/c1-5-15(2)16(19)26-9-8-24-14-25-10-11-28-13-18(3,4)17(20)27-7-6-12-29(21,22)23/h15H,5-14H2,1-4H3,(H,21,22,23)
InChIKeyFSFSTAZDXLHTQX-UHFFFAOYSA-N
XLogP2.15
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate
CID 59718257
potassium 3-(2,2-dimethyl-3-propylsulfanylpropanoyl)oxypropane-1-sulfonate
CID 58519995
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
2-[2-[3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
CID 59718250
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
CID 160559917
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate
CID 122416978
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid (CID 59718245) is 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid is CCC(C)C(=O)OCCOCOCCSCC(C)(C)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid?
The InChIKey is FSFSTAZDXLHTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O9S2/c1-5-15(2)16(19)26-9-8-24-14-25-10-11-28-13-18(3,4)17(20)27-7-6-12-29(21,22)23/h15H,5-14H2,1-4H3,(H,21,22,23).
What are the key properties of 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid?
3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid has a molecular weight of 458.60 g/mol, XLogP of 2.15, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 59718245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).