2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid

C12H28O8S2 — CID 21303567

IUPAC2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid
SMILESCC(C)(CCOCCOCCC(C)(C)S(=O)(=O)O)S(O)(O)O
InChIInChI=1S/C12H28O8S2/c1-11(2,21(13,14)15)5-7-19-9-10-20-8-6-12(3,4)22(16,17)18/h13-15H,5-10H2,1-4H3,(H,16,17,18)
InChIKeyJWLSYTBKMAJYEK-UHFFFAOYSA-N
MW364.48 g/mol
LogP2.47
Rot. Bonds11

About 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid

2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid (PubChem CID 21303567) has the molecular formula C12H28O8S2 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid
PubChem CID21303567
Molecular FormulaC12H28O8S2
Molecular Weight364.48 g/mol
Exact Mass364.12
IUPAC Name2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid
SMILESCC(C)(CCOCCOCCC(C)(C)S(=O)(=O)O)S(O)(O)O
InChIInChI=1S/C12H28O8S2/c1-11(2,21(13,14)15)5-7-19-9-10-20-8-6-12(3,4)22(16,17)18/h13-15H,5-10H2,1-4H3,(H,16,17,18)
InChIKeyJWLSYTBKMAJYEK-UHFFFAOYSA-N
XLogP2.47
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.47
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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Related Compounds

2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid
CID 59037084
2-methyl-1-pent-4-enoxypropane-2-sulfonic acid
CID 150096094
2-methyl-4-[(3-methyl-3-sulfobutyl)disulfanyl]butane-2-sulfonic acid
CID 87519711
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
3,3-dihydroxy-2-methylbutane-2-sulfonic acid;1-hexoxyhexane
CID 174807048
7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid
CID 167636038
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;methanesulfonic acid
CID 87626226
calcium;2-butoxyethyl hydrogen sulfate;hydride
CID 173344418
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
1-[2-(2,2-difluoropropoxy)ethoxy]-3,3-difluorobutane
CID 175614014
4-[2-(2-butoxyethoxy)ethoxy]-2,2-dimethylbutanoic acid
CID 104565005
2-methyl-6-(5-methyl-5-sulfamoylhexoxy)hexane-2-sulfonamide
CID 22085257

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid?
The IUPAC name of 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid (CID 21303567) is 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid.
What is the SMILES notation for 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid?
The canonical SMILES for 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid is CC(C)(CCOCCOCCC(C)(C)S(=O)(=O)O)S(O)(O)O.
What is the InChIKey of 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid?
The InChIKey is JWLSYTBKMAJYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O8S2/c1-11(2,21(13,14)15)5-7-19-9-10-20-8-6-12(3,4)22(16,17)18/h13-15H,5-10H2,1-4H3,(H,16,17,18).
What are the key properties of 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid?
2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid has a molecular weight of 364.48 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid is sourced from PubChem (CID 21303567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).