4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid

C15H34O8S2 — CID 21303563

IUPAC4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid
SMILESCC(C)(CCOCCCOCCC(C)(C)CS(=O)(=O)O)CS(O)(O)O
InChIInChI=1S/C15H34O8S2/c1-14(2,12-24(16,17)18)6-10-22-8-5-9-23-11-7-15(3,4)13-25(19,20)21/h16-18H,5-13H2,1-4H3,(H,19,20,21)
InChIKeyBOZBRMIITZGSBP-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.35
Rot. Bonds14

About 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid

4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid (PubChem CID 21303563) has the molecular formula C15H34O8S2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid
PubChem CID21303563
Molecular FormulaC15H34O8S2
Molecular Weight406.56 g/mol
Exact Mass406.17
IUPAC Name4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid
SMILESCC(C)(CCOCCCOCCC(C)(C)CS(=O)(=O)O)CS(O)(O)O
InChIInChI=1S/C15H34O8S2/c1-14(2,12-24(16,17)18)6-10-22-8-5-9-23-11-7-15(3,4)13-25(19,20)21/h16-18H,5-13H2,1-4H3,(H,19,20,21)
InChIKeyBOZBRMIITZGSBP-UHFFFAOYSA-N
XLogP3.35
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid?
The IUPAC name of 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid (CID 21303563) is 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid.
What is the SMILES notation for 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid?
The canonical SMILES for 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid is CC(C)(CCOCCCOCCC(C)(C)CS(=O)(=O)O)CS(O)(O)O.
What is the InChIKey of 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid?
The InChIKey is BOZBRMIITZGSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34O8S2/c1-14(2,12-24(16,17)18)6-10-22-8-5-9-23-11-7-15(3,4)13-25(19,20)21/h16-18H,5-13H2,1-4H3,(H,19,20,21).
What are the key properties of 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid?
4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid has a molecular weight of 406.56 g/mol, XLogP of 3.35, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,3-dimethyl-4-(trihydroxy-λ4-sulfanyl)butoxy]propoxy]-2,2-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 21303563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).