tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate

C18H30O3S — CID 175455876

IUPACtert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate
SMILESCC(C)(C)OS(=O)(=O)CCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30O3S/c1-17(2,3)16-12-10-15(11-13-16)9-7-8-14-22(19,20)21-18(4,5)6/h10-13H,7-9,14H2,1-6H3
InChIKeyVVPOBTJQBSDWIB-UHFFFAOYSA-N
MW326.50 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate

tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate (PubChem CID 175455876) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate.

Molecular Properties

Compound Nametert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate
PubChem CID175455876
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Nametert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate
SMILESCC(C)(C)OS(=O)(=O)CCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30O3S/c1-17(2,3)16-12-10-15(11-13-16)9-7-8-14-22(19,20)21-18(4,5)6/h10-13H,7-9,14H2,1-6H3
InChIKeyVVPOBTJQBSDWIB-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylphenyl)ethane-1-sulfonyl chloride
CID 2760653
2-(4-Ethylphenyl)ethene-1-sulfonyl fluoride
CID 155521832
2,2-Dimethylpropyl 2-methyl-1-phenyl-1-propane sulfonate
CID 4410876
(4-tert-butylphenyl)methanesulfonyl Chloride
CID 2794645
2-Phenylpropane-1-sulfonyl chloride
CID 18546472
(4-Ethylphenyl)methanesulfonyl chloride
CID 20444382
2-(4-Methylphenyl)ethane-1-sulfonamide
CID 23439154
1-(4-Isopropylphenyl)methanesulfonamide
CID 43164314
Sodium octadecylxylenesulphonate
CID 44154110
(1E,3E)-4-(4-tert-butylphenyl)buta-1,3-diene-1-sulfonyl fluoride
CID 155518904
Phenylmenthanesulfonyl fluoride
CID 87723418
2-(4-Tert-butylphenyl)ethene-1-sulfonyl fluoride
CID 164670696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate?
The IUPAC name of tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate (CID 175455876) is tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate.
What is the SMILES notation for tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate?
The canonical SMILES for tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate is CC(C)(C)OS(=O)(=O)CCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate?
The InChIKey is VVPOBTJQBSDWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-17(2,3)16-12-10-15(11-13-16)9-7-8-14-22(19,20)21-18(4,5)6/h10-13H,7-9,14H2,1-6H3.
What are the key properties of tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate?
tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate has a molecular weight of 326.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-tert-butylphenyl)butane-1-sulfonate is sourced from PubChem (CID 175455876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).