(2,4-ditert-butylphenyl) ethanesulfonate

C16H26O3S — CID 86639499

IUPAC(2,4-ditert-butylphenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H26O3S/c1-8-20(17,18)19-14-10-9-12(15(2,3)4)11-13(14)16(5,6)7/h9-11H,8H2,1-7H3
InChIKeySHDLRWIDAOOKTQ-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.01
Rot. Bonds3

About (2,4-ditert-butylphenyl) ethanesulfonate

(2,4-ditert-butylphenyl) ethanesulfonate (PubChem CID 86639499) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) ethanesulfonate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) ethanesulfonate
PubChem CID86639499
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name(2,4-ditert-butylphenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C16H26O3S/c1-8-20(17,18)19-14-10-9-12(15(2,3)4)11-13(14)16(5,6)7/h9-11H,8H2,1-7H3
InChIKeySHDLRWIDAOOKTQ-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.01
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

2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
dibismuth;tris((2,4-ditert-butylphenyl) phosphite)
CID 159144248
2-bis(2,4-ditert-butylphenoxy)phosphanylethyl-bis(2,4-ditert-butylphenoxy)phosphane
CID 139718939
(2,4-ditert-butylphenoxy)-methylphosphane
CID 23594675
(2-tert-butyl-4-methylphenyl) (2,4-ditert-butylphenyl) methyl phosphite;propane
CID 90750737
2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin
CID 160778767
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
CID 145055436
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) ethanesulfonate?
The IUPAC name of (2,4-ditert-butylphenyl) ethanesulfonate (CID 86639499) is (2,4-ditert-butylphenyl) ethanesulfonate.
What is the SMILES notation for (2,4-ditert-butylphenyl) ethanesulfonate?
The canonical SMILES for (2,4-ditert-butylphenyl) ethanesulfonate is CCS(=O)(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (2,4-ditert-butylphenyl) ethanesulfonate?
The InChIKey is SHDLRWIDAOOKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-8-20(17,18)19-14-10-9-12(15(2,3)4)11-13(14)16(5,6)7/h9-11H,8H2,1-7H3.
What are the key properties of (2,4-ditert-butylphenyl) ethanesulfonate?
(2,4-ditert-butylphenyl) ethanesulfonate has a molecular weight of 298.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) ethanesulfonate is sourced from PubChem (CID 86639499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).