bis(3-hexoxypropyl) sulfate

C18H38O6S — CID 139845289

IUPACbis(3-hexoxypropyl) sulfate
SMILESCCCCCCOCCCOS(=O)(=O)OCCCOCCCCCC
InChIInChI=1S/C18H38O6S/c1-3-5-7-9-13-21-15-11-17-23-25(19,20)24-18-12-16-22-14-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyKHXCUZUMHOSQQS-UHFFFAOYSA-N
MW382.56 g/mol
LogP4.24
Rot. Bonds20

About bis(3-hexoxypropyl) sulfate

bis(3-hexoxypropyl) sulfate (PubChem CID 139845289) has the molecular formula C18H38O6S and a molecular weight of 382.56 g/mol. Its IUPAC name is bis(3-hexoxypropyl) sulfate.

Molecular Properties

Compound Namebis(3-hexoxypropyl) sulfate
PubChem CID139845289
Molecular FormulaC18H38O6S
Molecular Weight382.56 g/mol
Exact Mass382.24
IUPAC Namebis(3-hexoxypropyl) sulfate
SMILESCCCCCCOCCCOS(=O)(=O)OCCCOCCCCCC
InChIInChI=1S/C18H38O6S/c1-3-5-7-9-13-21-15-11-17-23-25(19,20)24-18-12-16-22-14-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyKHXCUZUMHOSQQS-UHFFFAOYSA-N
XLogP4.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 54.24
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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Related Compounds

ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
bis[3-(2-butoxyethoxy)propyl] sulfate
CID 139845241
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
ethyl octyl sulfate
CID 22483719
dialuminum;1-tetradecoxytetradecane;trisulfate
CID 173452231
2-aminoethyl dodecyl sulfate
CID 87208961
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
dodecyl 2-sulfanylethyl sulfate
CID 88509684

Frequently Asked Questions

What is the IUPAC name of bis(3-hexoxypropyl) sulfate?
The IUPAC name of bis(3-hexoxypropyl) sulfate (CID 139845289) is bis(3-hexoxypropyl) sulfate.
What is the SMILES notation for bis(3-hexoxypropyl) sulfate?
The canonical SMILES for bis(3-hexoxypropyl) sulfate is CCCCCCOCCCOS(=O)(=O)OCCCOCCCCCC.
What is the InChIKey of bis(3-hexoxypropyl) sulfate?
The InChIKey is KHXCUZUMHOSQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O6S/c1-3-5-7-9-13-21-15-11-17-23-25(19,20)24-18-12-16-22-14-10-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of bis(3-hexoxypropyl) sulfate?
bis(3-hexoxypropyl) sulfate has a molecular weight of 382.56 g/mol, XLogP of 4.24, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hexoxypropyl) sulfate is sourced from PubChem (CID 139845289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).