bis(5-methylhexyl) sulfate

C14H30O4S — CID 139845262

IUPACbis(5-methylhexyl) sulfate
SMILESCC(C)CCCCOS(=O)(=O)OCCCCC(C)C
InChIInChI=1S/C14H30O4S/c1-13(2)9-5-7-11-17-19(15,16)18-12-8-6-10-14(3)4/h13-14H,5-12H2,1-4H3
InChIKeyYIKQXIMFKUUXJR-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.92
Rot. Bonds12

About bis(5-methylhexyl) sulfate

bis(5-methylhexyl) sulfate (PubChem CID 139845262) has the molecular formula C14H30O4S and a molecular weight of 294.46 g/mol. Its IUPAC name is bis(5-methylhexyl) sulfate.

Molecular Properties

Compound Namebis(5-methylhexyl) sulfate
PubChem CID139845262
Molecular FormulaC14H30O4S
Molecular Weight294.46 g/mol
Exact Mass294.19
IUPAC Namebis(5-methylhexyl) sulfate
SMILESCC(C)CCCCOS(=O)(=O)OCCCCC(C)C
InChIInChI=1S/C14H30O4S/c1-13(2)9-5-7-11-17-19(15,16)18-12-8-6-10-14(3)4/h13-14H,5-12H2,1-4H3
InChIKeyYIKQXIMFKUUXJR-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) sulfate?
The IUPAC name of bis(5-methylhexyl) sulfate (CID 139845262) is bis(5-methylhexyl) sulfate.
What is the SMILES notation for bis(5-methylhexyl) sulfate?
The canonical SMILES for bis(5-methylhexyl) sulfate is CC(C)CCCCOS(=O)(=O)OCCCCC(C)C.
What is the InChIKey of bis(5-methylhexyl) sulfate?
The InChIKey is YIKQXIMFKUUXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S/c1-13(2)9-5-7-11-17-19(15,16)18-12-8-6-10-14(3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of bis(5-methylhexyl) sulfate?
bis(5-methylhexyl) sulfate has a molecular weight of 294.46 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexyl) sulfate is sourced from PubChem (CID 139845262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).