bis(2,6-dimethylphenyl) sulfate

C16H18O4S — CID 150501347

IUPACbis(2,6-dimethylphenyl) sulfate
SMILESCc1cccc(C)c1OS(=O)(=O)Oc1c(C)cccc1C
InChIInChI=1S/C16H18O4S/c1-11-7-5-8-12(2)15(11)19-21(17,18)20-16-13(3)9-6-10-14(16)4/h5-10H,1-4H3
InChIKeyHXWOIIOIDOVEIE-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.62
Rot. Bonds4

About bis(2,6-dimethylphenyl) sulfate

bis(2,6-dimethylphenyl) sulfate (PubChem CID 150501347) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is bis(2,6-dimethylphenyl) sulfate.

Molecular Properties

Compound Namebis(2,6-dimethylphenyl) sulfate
PubChem CID150501347
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namebis(2,6-dimethylphenyl) sulfate
SMILESCc1cccc(C)c1OS(=O)(=O)Oc1c(C)cccc1C
InChIInChI=1S/C16H18O4S/c1-11-7-5-8-12(2)15(11)19-21(17,18)20-16-13(3)9-6-10-14(16)4/h5-10H,1-4H3
InChIKeyHXWOIIOIDOVEIE-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-2-methylsulfonyloxyphenyl) methanesulfonate
CID 89353250
(2,6-dimethylphenyl) 2-(trifluoromethyl)benzenesulfonate
CID 78786931
(2,6-dimethylphenyl) 2-fluorobenzenesulfonate
CID 78786953
bis(2-methyl-9,10-dioxoanthracen-1-yl) sulfate
CID 175098018
1,5-dimethylnaphthalene
CID 162159355
(2,6-dimethylphenyl) 2-methylimidazole-1-sulfonate
CID 66574142
(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate
CID 87941764
(2,6-dimethylphenyl) 1,3,5-trimethylpyrazole-4-sulfonate
CID 78820767
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
CID 11032416
CID 11032416
(2,3-dimethylphenyl) hydroxy sulfate
CID 171785866
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenyl) sulfate?
The IUPAC name of bis(2,6-dimethylphenyl) sulfate (CID 150501347) is bis(2,6-dimethylphenyl) sulfate.
What is the SMILES notation for bis(2,6-dimethylphenyl) sulfate?
The canonical SMILES for bis(2,6-dimethylphenyl) sulfate is Cc1cccc(C)c1OS(=O)(=O)Oc1c(C)cccc1C.
What is the InChIKey of bis(2,6-dimethylphenyl) sulfate?
The InChIKey is HXWOIIOIDOVEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-11-7-5-8-12(2)15(11)19-21(17,18)20-16-13(3)9-6-10-14(16)4/h5-10H,1-4H3.
What are the key properties of bis(2,6-dimethylphenyl) sulfate?
bis(2,6-dimethylphenyl) sulfate has a molecular weight of 306.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenyl) sulfate is sourced from PubChem (CID 150501347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).