4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid

C11H14O5S — CID 18429103

IUPAC4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-11(2,3)10(12)16-8-4-6-9(7-5-8)17(13,14)15/h4-7H,1-3H3,(H,13,14,15)
InChIKeyZPANIAJPMDLACK-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.88
Rot. Bonds2

About 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid

4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid (PubChem CID 18429103) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid
PubChem CID18429103
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid
SMILESCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-11(2,3)10(12)16-8-4-6-9(7-5-8)17(13,14)15/h4-7H,1-3H3,(H,13,14,15)
InChIKeyZPANIAJPMDLACK-UHFFFAOYSA-N
XLogP1.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid?
The IUPAC name of 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid (CID 18429103) is 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid is CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid?
The InChIKey is ZPANIAJPMDLACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-11(2,3)10(12)16-8-4-6-9(7-5-8)17(13,14)15/h4-7H,1-3H3,(H,13,14,15).
What are the key properties of 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid?
4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid has a molecular weight of 258.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyloxy)benzenesulfonic acid is sourced from PubChem (CID 18429103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).