bis(3-methylbutyl) sulfate

C10H22O4S — CID 54539170

IUPACbis(3-methylbutyl) sulfate
SMILESCC(C)CCOS(=O)(=O)OCCC(C)C
InChIInChI=1S/C10H22O4S/c1-9(2)5-7-13-15(11,12)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyZBXIMWWPOCRUNL-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.36
Rot. Bonds8

About bis(3-methylbutyl) sulfate

bis(3-methylbutyl) sulfate (PubChem CID 54539170) has the molecular formula C10H22O4S and a molecular weight of 238.35 g/mol. Its IUPAC name is bis(3-methylbutyl) sulfate.

Molecular Properties

Compound Namebis(3-methylbutyl) sulfate
PubChem CID54539170
Molecular FormulaC10H22O4S
Molecular Weight238.35 g/mol
Exact Mass238.12
IUPAC Namebis(3-methylbutyl) sulfate
SMILESCC(C)CCOS(=O)(=O)OCCC(C)C
InChIInChI=1S/C10H22O4S/c1-9(2)5-7-13-15(11,12)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyZBXIMWWPOCRUNL-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) sulfate?
The IUPAC name of bis(3-methylbutyl) sulfate (CID 54539170) is bis(3-methylbutyl) sulfate.
What is the SMILES notation for bis(3-methylbutyl) sulfate?
The canonical SMILES for bis(3-methylbutyl) sulfate is CC(C)CCOS(=O)(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) sulfate?
The InChIKey is ZBXIMWWPOCRUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S/c1-9(2)5-7-13-15(11,12)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of bis(3-methylbutyl) sulfate?
bis(3-methylbutyl) sulfate has a molecular weight of 238.35 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) sulfate is sourced from PubChem (CID 54539170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).