phenyl 2-(4-tert-butylphenyl)benzenesulfonate

C22H22O3S — CID 162180736

IUPACphenyl 2-(4-tert-butylphenyl)benzenesulfonate
SMILESCC(C)(C)c1ccc(-c2ccccc2S(=O)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C22H22O3S/c1-22(2,3)18-15-13-17(14-16-18)20-11-7-8-12-21(20)26(23,24)25-19-9-5-4-6-10-19/h4-16H,1-3H3
InChIKeyWRENFFZZABZIIK-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.42
Rot. Bonds4

About phenyl 2-(4-tert-butylphenyl)benzenesulfonate

phenyl 2-(4-tert-butylphenyl)benzenesulfonate (PubChem CID 162180736) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is phenyl 2-(4-tert-butylphenyl)benzenesulfonate.

Molecular Properties

Compound Namephenyl 2-(4-tert-butylphenyl)benzenesulfonate
PubChem CID162180736
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Namephenyl 2-(4-tert-butylphenyl)benzenesulfonate
SMILESCC(C)(C)c1ccc(-c2ccccc2S(=O)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C22H22O3S/c1-22(2,3)18-15-13-17(14-16-18)20-11-7-8-12-21(20)26(23,24)25-19-9-5-4-6-10-19/h4-16H,1-3H3
InChIKeyWRENFFZZABZIIK-UHFFFAOYSA-N
XLogP5.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.42
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

[3-[[3-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536543
(2-oxochromen-7-yl) 2-phenylbenzenesulfonate
CID 52565426
1-tert-butyl-4-phenylbenzene;sulfuryl dichloride
CID 174793677
2,3-bis(4-tert-butylphenyl)anthracene-9,10-dione
CID 135067467
(4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate
CID 174408874
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
propan-2-yl azulene-1-sulfonate
CID 154190789
N-hydroxy-2-phenoxysulfonylbenzeneamine oxide
CID 21117296
phenyl 2,3-diethylbenzenesulfonate
CID 154521454
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
[2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate
CID 175194897
phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate
CID 12031707

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(4-tert-butylphenyl)benzenesulfonate?
The IUPAC name of phenyl 2-(4-tert-butylphenyl)benzenesulfonate (CID 162180736) is phenyl 2-(4-tert-butylphenyl)benzenesulfonate.
What is the SMILES notation for phenyl 2-(4-tert-butylphenyl)benzenesulfonate?
The canonical SMILES for phenyl 2-(4-tert-butylphenyl)benzenesulfonate is CC(C)(C)c1ccc(-c2ccccc2S(=O)(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 2-(4-tert-butylphenyl)benzenesulfonate?
The InChIKey is WRENFFZZABZIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-22(2,3)18-15-13-17(14-16-18)20-11-7-8-12-21(20)26(23,24)25-19-9-5-4-6-10-19/h4-16H,1-3H3.
What are the key properties of phenyl 2-(4-tert-butylphenyl)benzenesulfonate?
phenyl 2-(4-tert-butylphenyl)benzenesulfonate has a molecular weight of 366.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(4-tert-butylphenyl)benzenesulfonate is sourced from PubChem (CID 162180736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).