(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate

C16H26O4S — CID 168776434

IUPAC(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
SMILESCC(C)(C)OCCS(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26O4S/c1-15(2,3)13-7-9-14(10-8-13)20-21(17,18)12-11-19-16(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyCFUYDQFFWXMNNS-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.51
Rot. Bonds5

About (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate

(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate (PubChem CID 168776434) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
PubChem CID168776434
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
SMILESCC(C)(C)OCCS(=O)(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H26O4S/c1-15(2,3)13-7-9-14(10-8-13)20-21(17,18)12-11-19-16(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyCFUYDQFFWXMNNS-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) prop-2-ene-1-sulfonate
CID 87754864
[4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate
CID 10876948
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296
2-(4-tert-butylphenoxy)-N-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]ethanamine
CID 134582807
(4-propan-2-ylphenyl) 2-methoxyethanesulfonate
CID 162765465
2-(4-tert-butylphenoxy)sulfonylsulfonyloxynaphthalene
CID 91602635
2-methyl-2-(2-methylsulfonylethoxy)propane
CID 89144849
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
CID 140594231
diphenyl ethane-1,2-disulfonate
CID 4219954
[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate
CID 2805966

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate?
The IUPAC name of (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate (CID 168776434) is (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate?
The canonical SMILES for (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate is CC(C)(C)OCCS(=O)(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate?
The InChIKey is CFUYDQFFWXMNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S/c1-15(2,3)13-7-9-14(10-8-13)20-21(17,18)12-11-19-16(4,5)6/h7-10H,11-12H2,1-6H3.
What are the key properties of (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate?
(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate has a molecular weight of 314.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate is sourced from PubChem (CID 168776434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).