3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate

C24H34O6S2 — CID 89439343

IUPAC3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
SMILESCC(OS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)OS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H34O6S2/c1-17(29-31(25,26)21-13-9-19(10-14-21)23(3,4)5)18(2)30-32(27,28)22-15-11-20(12-16-22)24(6,7)8/h9-18H,1-8H3
InChIKeyGBAOCXPGWSDPND-UHFFFAOYSA-N
MW482.66 g/mol
LogP5.17
Rot. Bonds7

About 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate

3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate (PubChem CID 89439343) has the molecular formula C24H34O6S2 and a molecular weight of 482.66 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
PubChem CID89439343
Molecular FormulaC24H34O6S2
Molecular Weight482.66 g/mol
Exact Mass482.18
IUPAC Name3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
SMILESCC(OS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)OS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H34O6S2/c1-17(29-31(25,26)21-13-9-19(10-14-21)23(3,4)5)18(2)30-32(27,28)22-15-11-20(12-16-22)24(6,7)8/h9-18H,1-8H3
InChIKeyGBAOCXPGWSDPND-UHFFFAOYSA-N
XLogP5.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
CID 89440333
iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate
CID 141242581
2-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
1-(4-tert-butylphenyl)sulfonyl-4-propan-2-ylbenzene
CID 57430781
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
butyl 4-tert-butylbenzenesulfonate
CID 22436743
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate (CID 89439343) is 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate is CC(OS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)OS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate?
The InChIKey is GBAOCXPGWSDPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6S2/c1-17(29-31(25,26)21-13-9-19(10-14-21)23(3,4)5)18(2)30-32(27,28)22-15-11-20(12-16-22)24(6,7)8/h9-18H,1-8H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate?
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate has a molecular weight of 482.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 89439343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).