5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid

C13H20O5S2 — CID 167263436

IUPAC5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1S(=O)(=O)O
InChIInChI=1S/C13H20O5S2/c1-9(2)11-7-6-10(8-12(11)20(16,17)18)19(14,15)13(3,4)5/h6-9H,1-5H3,(H,16,17,18)
InChIKeyUZDIWJLUSDCLSH-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.63
Rot. Bonds3

About 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid

5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 167263436) has the molecular formula C13H20O5S2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
PubChem CID167263436
Molecular FormulaC13H20O5S2
Molecular Weight320.43 g/mol
Exact Mass320.08
IUPAC Name5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1S(=O)(=O)O
InChIInChI=1S/C13H20O5S2/c1-9(2)11-7-6-10(8-12(11)20(16,17)18)19(14,15)13(3,4)5/h6-9H,1-5H3,(H,16,17,18)
InChIKeyUZDIWJLUSDCLSH-UHFFFAOYSA-N
XLogP2.63
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid
CID 89003178
4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid
CID 87765653
2-tert-butyl-5-[4-[4-(4-tert-butylsulfonylphenyl)sulfonylphenyl]sulfonyl-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 123908922
1-tert-butylsulfonyl-3-propan-2-ylbenzene
CID 155313432
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid
CID 173448349
2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
CID 141431944
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424
5-(4-fluorophenyl)sulfonyl-2-propan-2-ylbenzenesulfonyl chloride
CID 57430825

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid (CID 167263436) is 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid is CC(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1S(=O)(=O)O.
What is the InChIKey of 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid?
The InChIKey is UZDIWJLUSDCLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S2/c1-9(2)11-7-6-10(8-12(11)20(16,17)18)19(14,15)13(3,4)5/h6-9H,1-5H3,(H,16,17,18).
What are the key properties of 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid?
5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 320.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 167263436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).