3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid

C13H20O4S2 — CID 54405286

IUPAC3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid
SMILESCCC(C)Sc1ccc(OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H20O4S2/c1-3-11(2)18-13-7-5-12(6-8-13)17-9-4-10-19(14,15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16)
InChIKeyVQGMXRSQDLQMGE-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.23
Rot. Bonds8

About 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid

3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid (PubChem CID 54405286) has the molecular formula C13H20O4S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid
PubChem CID54405286
Molecular FormulaC13H20O4S2
Molecular Weight304.43 g/mol
Exact Mass304.08
IUPAC Name3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid
SMILESCCC(C)Sc1ccc(OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C13H20O4S2/c1-3-11(2)18-13-7-5-12(6-8-13)17-9-4-10-19(14,15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16)
InChIKeyVQGMXRSQDLQMGE-UHFFFAOYSA-N
XLogP3.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
1-(4-butan-2-ylsulfanylphenoxy)ethanol
CID 70445939
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
4-(4-methylsulfanylperoxyphenoxy)butane-1-sulfonic acid
CID 58914102
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
10-phenoxydecane-1-sulfonic acid
CID 58984193
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
2-(4-butan-2-ylsulfanylphenoxy)propan-1-amine
CID 19816569
but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
CID 142364186

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid (CID 54405286) is 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid is CCC(C)Sc1ccc(OCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid?
The InChIKey is VQGMXRSQDLQMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S2/c1-3-11(2)18-13-7-5-12(6-8-13)17-9-4-10-19(14,15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid?
3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid has a molecular weight of 304.43 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 54405286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).