4-acetyloxy-2,6-ditert-butylbenzenesulfonate

C16H23O5S- — CID 177105500

IUPAC4-acetyloxy-2,6-ditert-butylbenzenesulfonate
SMILESCC(=O)Oc1cc(C(C)(C)C)c(S(=O)(=O)[O-])c(C(C)(C)C)c1
InChIInChI=1S/C16H24O5S/c1-10(17)21-11-8-12(15(2,3)4)14(22(18,19)20)13(9-11)16(5,6)7/h8-9H,1-7H3,(H,18,19,20)/p-1
InChIKeyIDGRXWVZHMXSIL-UHFFFAOYSA-M
MW327.42 g/mol
LogP3.11
Rot. Bonds2

About 4-acetyloxy-2,6-ditert-butylbenzenesulfonate

4-acetyloxy-2,6-ditert-butylbenzenesulfonate (PubChem CID 177105500) has the molecular formula C16H23O5S- and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-acetyloxy-2,6-ditert-butylbenzenesulfonate.

Molecular Properties

Compound Name4-acetyloxy-2,6-ditert-butylbenzenesulfonate
PubChem CID177105500
Molecular FormulaC16H23O5S-
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name4-acetyloxy-2,6-ditert-butylbenzenesulfonate
SMILESCC(=O)Oc1cc(C(C)(C)C)c(S(=O)(=O)[O-])c(C(C)(C)C)c1
InChIInChI=1S/C16H24O5S/c1-10(17)21-11-8-12(15(2,3)4)14(22(18,19)20)13(9-11)16(5,6)7/h8-9H,1-7H3,(H,18,19,20)/p-1
InChIKeyIDGRXWVZHMXSIL-UHFFFAOYSA-M
XLogP3.11
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid
CID 174570996
4-acetyloxy-2,6-dinitrobenzenesulfonic acid
CID 131977049
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
2-tert-butyl-4-methylsulfonyloxybenzenesulfonate
CID 176845919
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
disodium;3-tert-butylnaphthalene-1,2-disulfonate
CID 118006346
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
2,6-diiodo-4-[(Z)-4-(4-iodophenoxy)-2,3-dimethyl-4-oxobut-2-enoyl]oxybenzenesulfonate
CID 177131623
(3,6-ditert-butyl-2-formylphenyl) acetate
CID 11219619
4-tert-butyl-3-fluoro-2,6-dimethylbenzenesulfonate
CID 58734562

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2,6-ditert-butylbenzenesulfonate?
The IUPAC name of 4-acetyloxy-2,6-ditert-butylbenzenesulfonate (CID 177105500) is 4-acetyloxy-2,6-ditert-butylbenzenesulfonate.
What is the SMILES notation for 4-acetyloxy-2,6-ditert-butylbenzenesulfonate?
The canonical SMILES for 4-acetyloxy-2,6-ditert-butylbenzenesulfonate is CC(=O)Oc1cc(C(C)(C)C)c(S(=O)(=O)[O-])c(C(C)(C)C)c1.
What is the InChIKey of 4-acetyloxy-2,6-ditert-butylbenzenesulfonate?
The InChIKey is IDGRXWVZHMXSIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24O5S/c1-10(17)21-11-8-12(15(2,3)4)14(22(18,19)20)13(9-11)16(5,6)7/h8-9H,1-7H3,(H,18,19,20)/p-1.
What are the key properties of 4-acetyloxy-2,6-ditert-butylbenzenesulfonate?
4-acetyloxy-2,6-ditert-butylbenzenesulfonate has a molecular weight of 327.42 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2,6-ditert-butylbenzenesulfonate is sourced from PubChem (CID 177105500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).