2-propan-2-ylbenzenesulfonic acid;toluene

C16H20O3S — CID 159050297

IUPAC2-propan-2-ylbenzenesulfonic acid;toluene
SMILESCC(C)c1ccccc1S(=O)(=O)O.Cc1ccccc1
InChIInChI=1S/C9H12O3S.C7H8/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-7-5-3-2-4-6-7/h3-7H,1-2H3,(H,10,11,12);2-6H,1H3
InChIKeyJXEHOMRQGVTFOD-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.05
Rot. Bonds2

About 2-propan-2-ylbenzenesulfonic acid;toluene

2-propan-2-ylbenzenesulfonic acid;toluene (PubChem CID 159050297) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-propan-2-ylbenzenesulfonic acid;toluene.

Molecular Properties

Compound Name2-propan-2-ylbenzenesulfonic acid;toluene
PubChem CID159050297
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name2-propan-2-ylbenzenesulfonic acid;toluene
SMILESCC(C)c1ccccc1S(=O)(=O)O.Cc1ccccc1
InChIInChI=1S/C9H12O3S.C7H8/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-7-5-3-2-4-6-7/h3-7H,1-2H3,(H,10,11,12);2-6H,1H3
InChIKeyJXEHOMRQGVTFOD-UHFFFAOYSA-N
XLogP4.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.05
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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Related Compounds

Sodium Dodecylbenzenesulfonate
CID 23662403
4-Ethylbenzenesulfonic acid
CID 7402
(1,1'-Biphenyl)-4,4'-disulfonic acid
CID 79202
1-Naphthalenesulfonic acid
CID 6812
4-Isopropylbenzenesulfonic acid
CID 6640
Sodium p-decylbenzenesulfonate
CID 23671430
p-Dodecylbenzenesulfonic acid
CID 8485
Sodium p-cumenesulfonate
CID 23679813
Benzenesulfonic acid, undecyl-
CID 38222
Alkylbenzyl sulfonic acid
CID 23691965
Potassium Dodecylbenzenesulfonate
CID 23694261
2-Phenyldodecane-p-sulfonate
CID 16649

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylbenzenesulfonic acid;toluene?
The IUPAC name of 2-propan-2-ylbenzenesulfonic acid;toluene (CID 159050297) is 2-propan-2-ylbenzenesulfonic acid;toluene.
What is the SMILES notation for 2-propan-2-ylbenzenesulfonic acid;toluene?
The canonical SMILES for 2-propan-2-ylbenzenesulfonic acid;toluene is CC(C)c1ccccc1S(=O)(=O)O.Cc1ccccc1.
What is the InChIKey of 2-propan-2-ylbenzenesulfonic acid;toluene?
The InChIKey is JXEHOMRQGVTFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C7H8/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-7-5-3-2-4-6-7/h3-7H,1-2H3,(H,10,11,12);2-6H,1H3.
What are the key properties of 2-propan-2-ylbenzenesulfonic acid;toluene?
2-propan-2-ylbenzenesulfonic acid;toluene has a molecular weight of 292.40 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylbenzenesulfonic acid;toluene is sourced from PubChem (CID 159050297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).