butan-2-yl tert-butyl sulfate

C8H18O4S — CID 88545574

IUPACbutan-2-yl tert-butyl sulfate
SMILESCCC(C)OS(=O)(=O)OC(C)(C)C
InChIInChI=1S/C8H18O4S/c1-6-7(2)11-13(9,10)12-8(3,4)5/h7H,6H2,1-5H3
InChIKeyXBMYPGKNWWXUEC-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.86
Rot. Bonds4

About butan-2-yl tert-butyl sulfate

butan-2-yl tert-butyl sulfate (PubChem CID 88545574) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is butan-2-yl tert-butyl sulfate.

Molecular Properties

Compound Namebutan-2-yl tert-butyl sulfate
PubChem CID88545574
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Namebutan-2-yl tert-butyl sulfate
SMILESCCC(C)OS(=O)(=O)OC(C)(C)C
InChIInChI=1S/C8H18O4S/c1-6-7(2)11-13(9,10)12-8(3,4)5/h7H,6H2,1-5H3
InChIKeyXBMYPGKNWWXUEC-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butan-2-yloxy-hydroxy-methylidene-oxo-λ6-sulfane
CID 148794002
tert-butyl (2-methylpropan-2-yl)oxysulfonyloxy sulfate;silver
CID 175343710
butan-2-yl 2-ethylbenzenesulfonate
CID 139720074
ethyl-dimethyl-[(2-methylpropan-2-yl)oxy]-λ4-sulfane
CID 123823293
butan-2-yl cyclohexanesulfonate
CID 22436780
bis[4-[hydroxy(propan-2-yl)amino]-4-methylpentan-2-yl] sulfate
CID 89079763
2,2-bis(ethylsulfonyl)-3-methylbutane
CID 87259989
dibutan-2-yl sulfite
CID 545722
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate
CID 89439372
butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
hexan-2-yl iodo sulfate
CID 146320800

Frequently Asked Questions

What is the IUPAC name of butan-2-yl tert-butyl sulfate?
The IUPAC name of butan-2-yl tert-butyl sulfate (CID 88545574) is butan-2-yl tert-butyl sulfate.
What is the SMILES notation for butan-2-yl tert-butyl sulfate?
The canonical SMILES for butan-2-yl tert-butyl sulfate is CCC(C)OS(=O)(=O)OC(C)(C)C.
What is the InChIKey of butan-2-yl tert-butyl sulfate?
The InChIKey is XBMYPGKNWWXUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-6-7(2)11-13(9,10)12-8(3,4)5/h7H,6H2,1-5H3.
What are the key properties of butan-2-yl tert-butyl sulfate?
butan-2-yl tert-butyl sulfate has a molecular weight of 210.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl tert-butyl sulfate is sourced from PubChem (CID 88545574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).