tert-butyl phenyl sulfate

C10H14O4S — CID 87155545

IUPACtert-butyl phenyl sulfate
SMILESCC(C)(C)OS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C10H14O4S/c1-10(2,3)14-15(11,12)13-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyKQLFDEJEFKUJQL-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl phenyl sulfate

tert-butyl phenyl sulfate (PubChem CID 87155545) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is tert-butyl phenyl sulfate.

Molecular Properties

Compound Nametert-butyl phenyl sulfate
PubChem CID87155545
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Nametert-butyl phenyl sulfate
SMILESCC(C)(C)OS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C10H14O4S/c1-10(2,3)14-15(11,12)13-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyKQLFDEJEFKUJQL-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(trifluoromethoxysulfonyloxy)phenyl] trifluoromethyl sulfate
CID 178067798
fluoromethyl phenyl sulfate
CID 87154755
1-fluoroethenyl phenyl sulfate
CID 87154768
diphenyl ethane-1,2-disulfonate
CID 4219954
sodium phenyl sulfate
CID 23678346
ethyl-oxo-phenoxy-sulfanylidene-λ6-sulfane
CID 139915928
phenyl 1-oxoethanesulfonate
CID 18999205
dodecyl phenyl sulfate
CID 14931957
phenyl undecyl sulfate
CID 154488683
phenyl 2-deuterioethanesulfonate
CID 174539680
phenyl diphenyl(sulfanyl)methanesulfonate
CID 174747800
bis(4-phenyldiazenylphenyl) sulfate
CID 174735060

Frequently Asked Questions

What is the IUPAC name of tert-butyl phenyl sulfate?
The IUPAC name of tert-butyl phenyl sulfate (CID 87155545) is tert-butyl phenyl sulfate.
What is the SMILES notation for tert-butyl phenyl sulfate?
The canonical SMILES for tert-butyl phenyl sulfate is CC(C)(C)OS(=O)(=O)Oc1ccccc1.
What is the InChIKey of tert-butyl phenyl sulfate?
The InChIKey is KQLFDEJEFKUJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-10(2,3)14-15(11,12)13-9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of tert-butyl phenyl sulfate?
tert-butyl phenyl sulfate has a molecular weight of 230.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl phenyl sulfate is sourced from PubChem (CID 87155545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).