4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid

C15H22O5S — CID 22157546

IUPAC4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid
SMILESCCCCc1ccc(S(=O)(=O)O)cc1OC1CCCCO1
InChIInChI=1S/C15H22O5S/c1-2-3-6-12-8-9-13(21(16,17)18)11-14(12)20-15-7-4-5-10-19-15/h8-9,11,15H,2-7,10H2,1H3,(H,16,17,18)
InChIKeyIFYJZZZKSHOQRP-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.18
Rot. Bonds6

About 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid

4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid (PubChem CID 22157546) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid
PubChem CID22157546
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid
SMILESCCCCc1ccc(S(=O)(=O)O)cc1OC1CCCCO1
InChIInChI=1S/C15H22O5S/c1-2-3-6-12-8-9-13(21(16,17)18)11-14(12)20-15-7-4-5-10-19-15/h8-9,11,15H,2-7,10H2,1H3,(H,16,17,18)
InChIKeyIFYJZZZKSHOQRP-UHFFFAOYSA-N
XLogP3.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid?
The IUPAC name of 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid (CID 22157546) is 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid.
What is the SMILES notation for 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid?
The canonical SMILES for 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid is CCCCc1ccc(S(=O)(=O)O)cc1OC1CCCCO1.
What is the InChIKey of 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid?
The InChIKey is IFYJZZZKSHOQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-2-3-6-12-8-9-13(21(16,17)18)11-14(12)20-15-7-4-5-10-19-15/h8-9,11,15H,2-7,10H2,1H3,(H,16,17,18).
What are the key properties of 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid?
4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid has a molecular weight of 314.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(oxan-2-yloxy)benzenesulfonic acid is sourced from PubChem (CID 22157546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).