4-(tert-Butyl)benzenesulfonic Acid - CAS 1133-17-1
Catalog:
BB070788
Product Name:
4-(tert-Butyl)benzenesulfonic Acid
CAS:
1133-17-1
Synonyms:
4-TERT-BUTYLBENZENESULFONIC ACID; 4-tert-butylbenzene-1-sulfonic acid; tert-Butylbenzene-4-sulphonic acid; Benzenesulfonic acid, 4-(1,1-dimethylethyl)-
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BB070788
10 g
$1980
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IUPAC Name: 4-tert-butylbenzenesulfonic acid
Molecular Weight: 214.28
Molecular Formula: C10H14O3S
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)O
InChI: InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)
InChI Key: LZQMCUIWYRQLOG-UHFFFAOYSA-N
Density: 1.197 g/cm3
Complexity: 274
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 214.06636548
Formal Charge: 0
Heavy Atom Count: 14
Hydrogen Bond Acceptor Count: 3
Hydrogen Bond Donor Count: 1
Isotope Atom Count: 0
Monoisotopic Mass: 214.06636548
Rotatable Bond Count: 2
Topological Polar Surface Area: 62.8Ų
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 2.3
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