dihexyl sulfate

C12H26O4S — CID 14747182

IUPACdihexyl sulfate
SMILESCCCCCCOS(=O)(=O)OCCCCCC
InChIInChI=1S/C12H26O4S/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyQUJIVWINNPEYAS-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.42
Rot. Bonds12

About dihexyl sulfate

dihexyl sulfate (PubChem CID 14747182) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is dihexyl sulfate.

Molecular Properties

Compound Namedihexyl sulfate
PubChem CID14747182
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Namedihexyl sulfate
SMILESCCCCCCOS(=O)(=O)OCCCCCC
InChIInChI=1S/C12H26O4S/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyQUJIVWINNPEYAS-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Sodium Lauryl Sulfate
CID 3423265
Sodium Myristyl Sulfate
CID 23665770
Sodium Tridecyl Sulfate
CID 23668353
Sodium Decyl Sulfate
CID 23665771
Sodium nonyl sulfate
CID 23677967
Sodium Octyl Sulfate
CID 2735107
Lithium dodecyl sulphate
CID 2735071
Npc315034
CID 4329331
Dodecyl sulfate, potassium salt
CID 23669623
Sodium Hexyl Sulfate
CID 23678858
n-Octyl sulfate
CID 5121662
Hexyl sulfate
CID 3968640

Frequently Asked Questions

What is the IUPAC name of dihexyl sulfate?
The IUPAC name of dihexyl sulfate (CID 14747182) is dihexyl sulfate.
What is the SMILES notation for dihexyl sulfate?
The canonical SMILES for dihexyl sulfate is CCCCCCOS(=O)(=O)OCCCCCC.
What is the InChIKey of dihexyl sulfate?
The InChIKey is QUJIVWINNPEYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of dihexyl sulfate?
dihexyl sulfate has a molecular weight of 266.40 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl sulfate is sourced from PubChem (CID 14747182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).