sodium dihexadecyl sulfate

C32H66NaO4S+ — CID 23616668

IUPACsodium dihexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)OCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C32H66O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-32H2,1-2H3;/q;+1
InChIKeyHTOMCWVWZGYPMX-UHFFFAOYSA-N
MW569.93 g/mol
LogP8.23
Rot. Bonds32

About sodium dihexadecyl sulfate

sodium dihexadecyl sulfate (PubChem CID 23616668) has the molecular formula C32H66NaO4S+ and a molecular weight of 569.93 g/mol. Its IUPAC name is sodium dihexadecyl sulfate.

Molecular Properties

Compound Namesodium dihexadecyl sulfate
PubChem CID23616668
Molecular FormulaC32H66NaO4S+
Molecular Weight569.93 g/mol
Exact Mass569.46
IUPAC Namesodium dihexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)OCCCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C32H66O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-32H2,1-2H3;/q;+1
InChIKeyHTOMCWVWZGYPMX-UHFFFAOYSA-N
XLogP8.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.93
LogP ≤ 58.23
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

ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474
ethyl octyl sulfate
CID 22483719
bis(3-hexoxypropyl) sulfate
CID 139845289
dodecyl 2-sulfanylethyl sulfate
CID 88509684
2-aminoethyl dodecyl sulfate
CID 87208961
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
sodium;butanedioic acid;dioctyl sulfate;hydride
CID 174809362

Frequently Asked Questions

What is the IUPAC name of sodium dihexadecyl sulfate?
The IUPAC name of sodium dihexadecyl sulfate (CID 23616668) is sodium dihexadecyl sulfate.
What is the SMILES notation for sodium dihexadecyl sulfate?
The canonical SMILES for sodium dihexadecyl sulfate is CCCCCCCCCCCCCCCCOS(=O)(=O)OCCCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium dihexadecyl sulfate?
The InChIKey is HTOMCWVWZGYPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66O4S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-32H2,1-2H3;/q;+1.
What are the key properties of sodium dihexadecyl sulfate?
sodium dihexadecyl sulfate has a molecular weight of 569.93 g/mol, XLogP of 8.23, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dihexadecyl sulfate is sourced from PubChem (CID 23616668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).