4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid

C12H18O4S — CID 88917427

IUPAC4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(O)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C12H18O4S/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)17(14,15)16/h5-8,13H,1-4H3,(H,14,15,16)
InChIKeyQXYQXKFPZSFCBZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.89
Rot. Bonds3

About 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid

4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid (PubChem CID 88917427) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid
PubChem CID88917427
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(O)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C12H18O4S/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)17(14,15)16/h5-8,13H,1-4H3,(H,14,15,16)
InChIKeyQXYQXKFPZSFCBZ-UHFFFAOYSA-N
XLogP2.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
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 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid (CID 88917427) is 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(O)cc(C(C)C)c1S(=O)(=O)O.
What is the InChIKey of 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is QXYQXKFPZSFCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)17(14,15)16/h5-8,13H,1-4H3,(H,14,15,16).
What are the key properties of 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid?
4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 258.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 88917427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).