4-butan-2-yloxybutane-1-sulfonic acid

C8H18O4S — CID 90852132

IUPAC4-butan-2-yloxybutane-1-sulfonic acid
SMILESCCC(C)OCCCCS(=O)(=O)O
InChIInChI=1S/C8H18O4S/c1-3-8(2)12-6-4-5-7-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
InChIKeyVETLWFIJMUPDQL-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.47
Rot. Bonds7

About 4-butan-2-yloxybutane-1-sulfonic acid

4-butan-2-yloxybutane-1-sulfonic acid (PubChem CID 90852132) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 4-butan-2-yloxybutane-1-sulfonic acid.

Molecular Properties

Compound Name4-butan-2-yloxybutane-1-sulfonic acid
PubChem CID90852132
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name4-butan-2-yloxybutane-1-sulfonic acid
SMILESCCC(C)OCCCCS(=O)(=O)O
InChIInChI=1S/C8H18O4S/c1-3-8(2)12-6-4-5-7-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
InChIKeyVETLWFIJMUPDQL-UHFFFAOYSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[2-[2-(2-hydroxyethoxy)propoxy]ethoxy]butane-1-sulfonic acid
CID 58663428
3-(6-fluorohexoxy)butane-1-sulfonic acid
CID 101285306
7-butan-2-yloxyheptan-1-ol
CID 90727194
3-[(2R)-butan-2-yl]oxypropan-1-ol
CID 5315839
5-ethoxypentane-1-sulfonic acid
CID 56995541
2-[2-[2-[2-[2-(2-butan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
CID 87748726
ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)
CID 159237213
3-butan-2-yloxypropyl acetate
CID 134215719
6-butan-2-yloxyhexan-3-one
CID 106801966
3-butan-2-yloxypropan-1-amine
CID 54795719
16-butan-2-yloxyhexadecoxy dihydrogen phosphate
CID 175759326
3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxybutane-1-sulfonic acid?
The IUPAC name of 4-butan-2-yloxybutane-1-sulfonic acid (CID 90852132) is 4-butan-2-yloxybutane-1-sulfonic acid.
What is the SMILES notation for 4-butan-2-yloxybutane-1-sulfonic acid?
The canonical SMILES for 4-butan-2-yloxybutane-1-sulfonic acid is CCC(C)OCCCCS(=O)(=O)O.
What is the InChIKey of 4-butan-2-yloxybutane-1-sulfonic acid?
The InChIKey is VETLWFIJMUPDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-3-8(2)12-6-4-5-7-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11).
What are the key properties of 4-butan-2-yloxybutane-1-sulfonic acid?
4-butan-2-yloxybutane-1-sulfonic acid has a molecular weight of 210.29 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxybutane-1-sulfonic acid is sourced from PubChem (CID 90852132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).