2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid

C15H24O4S — CID 89053486

IUPAC2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)Oc1ccc(C(C)(C)CC)cc1S(=O)(=O)O
InChIInChI=1S/C15H24O4S/c1-6-11(3)19-13-9-8-12(15(4,5)7-2)10-14(13)20(16,17)18/h8-11H,6-7H2,1-5H3,(H,16,17,18)
InChIKeyZAMJCBNYZIIJFJ-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.80
Rot. Bonds6

About 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid

2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid (PubChem CID 89053486) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid
PubChem CID89053486
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid
SMILESCCC(C)Oc1ccc(C(C)(C)CC)cc1S(=O)(=O)O
InChIInChI=1S/C15H24O4S/c1-6-11(3)19-13-9-8-12(15(4,5)7-2)10-14(13)20(16,17)18/h8-11H,6-7H2,1-5H3,(H,16,17,18)
InChIKeyZAMJCBNYZIIJFJ-UHFFFAOYSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid?
The IUPAC name of 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid (CID 89053486) is 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid is CCC(C)Oc1ccc(C(C)(C)CC)cc1S(=O)(=O)O.
What is the InChIKey of 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid?
The InChIKey is ZAMJCBNYZIIJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-6-11(3)19-13-9-8-12(15(4,5)7-2)10-14(13)20(16,17)18/h8-11H,6-7H2,1-5H3,(H,16,17,18).
What are the key properties of 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid?
2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid has a molecular weight of 300.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-5-(2-methylbutan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 89053486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).