sodium 2-icosylsulfinylethyl sulfate

C22H45NaO5S2 — CID 23702066

IUPACsodium 2-icosylsulfinylethyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCS(=O)CCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H46O5S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(23)22-20-27-29(24,25)26;/h2-22H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyDGQCUZQBSMDLRL-UHFFFAOYSA-M
MW476.72 g/mol
LogP3.26
Rot. Bonds23

About sodium 2-icosylsulfinylethyl sulfate

sodium 2-icosylsulfinylethyl sulfate (PubChem CID 23702066) has the molecular formula C22H45NaO5S2 and a molecular weight of 476.72 g/mol. Its IUPAC name is sodium 2-icosylsulfinylethyl sulfate.

Molecular Properties

Compound Namesodium 2-icosylsulfinylethyl sulfate
PubChem CID23702066
Molecular FormulaC22H45NaO5S2
Molecular Weight476.72 g/mol
Exact Mass476.26
IUPAC Namesodium 2-icosylsulfinylethyl sulfate
SMILESCCCCCCCCCCCCCCCCCCCCS(=O)CCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H46O5S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(23)22-20-27-29(24,25)26;/h2-22H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyDGQCUZQBSMDLRL-UHFFFAOYSA-M
XLogP3.26
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.72
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-dodecylsulfinylethyl methanesulfonate
CID 121405291
disodium bis(hexadecyl sulfate)
CID 10394875
sodium tetradecyl sulfate
CID 23665770
sodium hexyl sulfate
CID 23678858
sodium heptacosyl sulfate
CID 155090064
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl sulfate;hydrogen sulfite
CID 174946505
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284

Frequently Asked Questions

What is the IUPAC name of sodium 2-icosylsulfinylethyl sulfate?
The IUPAC name of sodium 2-icosylsulfinylethyl sulfate (CID 23702066) is sodium 2-icosylsulfinylethyl sulfate.
What is the SMILES notation for sodium 2-icosylsulfinylethyl sulfate?
The canonical SMILES for sodium 2-icosylsulfinylethyl sulfate is CCCCCCCCCCCCCCCCCCCCS(=O)CCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-icosylsulfinylethyl sulfate?
The InChIKey is DGQCUZQBSMDLRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46O5S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(23)22-20-27-29(24,25)26;/h2-22H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2-icosylsulfinylethyl sulfate?
sodium 2-icosylsulfinylethyl sulfate has a molecular weight of 476.72 g/mol, XLogP of 3.26, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-icosylsulfinylethyl sulfate is sourced from PubChem (CID 23702066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).