bis(3-propan-2-yloxypropyl) sulfate

C12H26O6S — CID 139845252

IUPACbis(3-propan-2-yloxypropyl) sulfate
SMILESCC(C)OCCCOS(=O)(=O)OCCCOC(C)C
InChIInChI=1S/C12H26O6S/c1-11(2)15-7-5-9-17-19(13,14)18-10-6-8-16-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyNVHYSAOYZOEKAD-UHFFFAOYSA-N
MW298.40 g/mol
LogP1.89
Rot. Bonds12

About bis(3-propan-2-yloxypropyl) sulfate

bis(3-propan-2-yloxypropyl) sulfate (PubChem CID 139845252) has the molecular formula C12H26O6S and a molecular weight of 298.40 g/mol. Its IUPAC name is bis(3-propan-2-yloxypropyl) sulfate.

Molecular Properties

Compound Namebis(3-propan-2-yloxypropyl) sulfate
PubChem CID139845252
Molecular FormulaC12H26O6S
Molecular Weight298.40 g/mol
Exact Mass298.15
IUPAC Namebis(3-propan-2-yloxypropyl) sulfate
SMILESCC(C)OCCCOS(=O)(=O)OCCCOC(C)C
InChIInChI=1S/C12H26O6S/c1-11(2)15-7-5-9-17-19(13,14)18-10-6-8-16-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyNVHYSAOYZOEKAD-UHFFFAOYSA-N
XLogP1.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(3-propan-2-yloxypropyl) sulfate?
The IUPAC name of bis(3-propan-2-yloxypropyl) sulfate (CID 139845252) is bis(3-propan-2-yloxypropyl) sulfate.
What is the SMILES notation for bis(3-propan-2-yloxypropyl) sulfate?
The canonical SMILES for bis(3-propan-2-yloxypropyl) sulfate is CC(C)OCCCOS(=O)(=O)OCCCOC(C)C.
What is the InChIKey of bis(3-propan-2-yloxypropyl) sulfate?
The InChIKey is NVHYSAOYZOEKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6S/c1-11(2)15-7-5-9-17-19(13,14)18-10-6-8-16-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of bis(3-propan-2-yloxypropyl) sulfate?
bis(3-propan-2-yloxypropyl) sulfate has a molecular weight of 298.40 g/mol, XLogP of 1.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-propan-2-yloxypropyl) sulfate is sourced from PubChem (CID 139845252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).