4-TERT-BUTYLBENZENESULFONIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Benzenesulfonic acids and derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzenesulfonic acids and derivatives

Calculated Property

kind Value Source
logP 1 ALOGPS
logS -2.9 ALOGPS
Water Solubility 2.60e-01 g/l ALOGPS
logP 2.7 ChemAxon
IUPAC Name 4-tert-butylbenzene-1-sulfonic acid ChemAxon
Traditional IUPAC Name 4-tert-butylbenzenesulfonic acid ChemAxon
Molecular Weight 214.281 ChemAxon
Monoisotopic Weight 214.066365004 ChemAxon
SMILES CC(C)(C)C1=CC=C(C=C1)S(O)(=O)=O ChemAxon
Molecular Formula C10H14O3S ChemAxon
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) ChemAxon
InChIKey InChIKey=LZQMCUIWYRQLOG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 54.37 ChemAxon
Refractivity 55.35 ChemAxon
Polarizability 22.21 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) -1.8 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Prothrombin : in Human