methyl 2-methylpropyl sulfate

C5H12O4S — CID 23311673

IUPACmethyl 2-methylpropyl sulfate
SMILESCOS(=O)(=O)OCC(C)C
InChIInChI=1S/C5H12O4S/c1-5(2)4-9-10(6,7)8-3/h5H,4H2,1-3H3
InChIKeyNDHADPHOCZXCFF-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.55
Rot. Bonds4

About methyl 2-methylpropyl sulfate

methyl 2-methylpropyl sulfate (PubChem CID 23311673) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is methyl 2-methylpropyl sulfate.

Molecular Properties

Compound Namemethyl 2-methylpropyl sulfate
PubChem CID23311673
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Namemethyl 2-methylpropyl sulfate
SMILESCOS(=O)(=O)OCC(C)C
InChIInChI=1S/C5H12O4S/c1-5(2)4-9-10(6,7)8-3/h5H,4H2,1-3H3
InChIKeyNDHADPHOCZXCFF-UHFFFAOYSA-N
XLogP0.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl Sulfate
CID 6163
Sulfuric acid, dipropyl ester
CID 69015
Butyl sulfate
CID 4437320
sulfuric acid, bis(2-methylpropylamine) salt
CID 202513
Sodium isoamyl sulfate
CID 23675774
2-Methylpropyl hydrogen sulfate
CID 202514
Diethyl sulfate-d10
CID 71309939
2-Methylpropyl chloranesulfonate
CID 11593516
5-Methyl-1,3,2lambda~6~-dioxathiane-2,2-dione
CID 71373736
Butyl ethyl sulfate
CID 79979
Isobutyl fluorosulfate
CID 129812808
Methyl n-butyl sulfate
CID 23311669

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylpropyl sulfate?
The IUPAC name of methyl 2-methylpropyl sulfate (CID 23311673) is methyl 2-methylpropyl sulfate.
What is the SMILES notation for methyl 2-methylpropyl sulfate?
The canonical SMILES for methyl 2-methylpropyl sulfate is COS(=O)(=O)OCC(C)C.
What is the InChIKey of methyl 2-methylpropyl sulfate?
The InChIKey is NDHADPHOCZXCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-5(2)4-9-10(6,7)8-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methylpropyl sulfate?
methyl 2-methylpropyl sulfate has a molecular weight of 168.21 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylpropyl sulfate is sourced from PubChem (CID 23311673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).