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

C12H18O3S — CID 18935127

IUPAC2,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C12H18O3S/c1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15/h5-9H,1-4H3,(H,13,14,15)
InChIKeyJSJRZORDGWPGCU-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.18
Rot. Bonds3

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

2,6-di(propan-2-yl)benzenesulfonic acid (PubChem CID 18935127) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,6-di(propan-2-yl)benzenesulfonic acid
PubChem CID18935127
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name2,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C12H18O3S/c1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15/h5-9H,1-4H3,(H,13,14,15)
InChIKeyJSJRZORDGWPGCU-UHFFFAOYSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,6-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 2,6-di(propan-2-yl)benzenesulfonic acid (CID 18935127) is 2,6-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,6-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,6-di(propan-2-yl)benzenesulfonic acid is CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.
What is the InChIKey of 2,6-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is JSJRZORDGWPGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15/h5-9H,1-4H3,(H,13,14,15).
What are the key properties of 2,6-di(propan-2-yl)benzenesulfonic acid?
2,6-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 242.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 18935127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).