(2-butan-2-ylphenyl) 4-methylbenzenesulfonate

C17H20O3S — CID 23034176

IUPAC(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
SMILESCCC(C)c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20O3S/c1-4-14(3)16-7-5-6-8-17(16)20-21(18,19)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3
InChIKeyLKLVXQGKPOGRBA-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.28
Rot. Bonds5

About (2-butan-2-ylphenyl) 4-methylbenzenesulfonate

(2-butan-2-ylphenyl) 4-methylbenzenesulfonate (PubChem CID 23034176) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2-butan-2-ylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
PubChem CID23034176
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
SMILESCCC(C)c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H20O3S/c1-4-14(3)16-7-5-6-8-17(16)20-21(18,19)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3
InChIKeyLKLVXQGKPOGRBA-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
[2-[(2R)-butan-2-yl]phenyl] 2-methylsulfonylbenzenesulfonate
CID 39977787
[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
CID 20540106
[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
CID 10624885
(2-butan-2-ylphenyl) 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonate
CID 42949771
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 26528535
tris(2-butan-2-ylphenyl) phosphite
CID 18519322
[2-(dihydroxymethyl)phenyl] 4-propan-2-ylbenzenesulfonate
CID 18725186
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
CID 15353627
2-(2-butan-2-ylphenoxy)-1-(4-methylphenyl)ethanone
CID 43413886
(2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 55340608

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-butan-2-ylphenyl) 4-methylbenzenesulfonate (CID 23034176) is (2-butan-2-ylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-butan-2-ylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-butan-2-ylphenyl) 4-methylbenzenesulfonate is CCC(C)c1ccccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2-butan-2-ylphenyl) 4-methylbenzenesulfonate?
The InChIKey is LKLVXQGKPOGRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-4-14(3)16-7-5-6-8-17(16)20-21(18,19)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3.
What are the key properties of (2-butan-2-ylphenyl) 4-methylbenzenesulfonate?
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate has a molecular weight of 304.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 23034176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).