2-hexadecyltricosyl hydrogen sulfate

C39H80O4S — CID 101289271

IUPAC2-hexadecyltricosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C39H80O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39(38-43-44(40,41)42)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,40,41,42)
InChIKeyOIEBGXGHZBBIOR-UHFFFAOYSA-N
MW645.13 g/mol
LogP14.12
Rot. Bonds38

About 2-hexadecyltricosyl hydrogen sulfate

2-hexadecyltricosyl hydrogen sulfate (PubChem CID 101289271) has the molecular formula C39H80O4S and a molecular weight of 645.13 g/mol. Its IUPAC name is 2-hexadecyltricosyl hydrogen sulfate.

Molecular Properties

Compound Name2-hexadecyltricosyl hydrogen sulfate
PubChem CID101289271
Molecular FormulaC39H80O4S
Molecular Weight645.13 g/mol
Exact Mass644.58
IUPAC Name2-hexadecyltricosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C39H80O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39(38-43-44(40,41)42)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,40,41,42)
InChIKeyOIEBGXGHZBBIOR-UHFFFAOYSA-N
XLogP14.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.13
LogP ≤ 514.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptyldecyl hydrogen sulfate
CID 101287305
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-octyltricosyl hydrogen sulfate
CID 101287411
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-undecylheptadecyl hydrogen sulfate
CID 101287541
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
2-octyldodecyl methanesulfonate
CID 19905964
(7-ethyl-2-methyldodecyl) hydrogen sulfate
CID 174384019
2-butyldecyl 2-sulfooxyacetate
CID 18954978
calcium bis(2-undecyltricosyl sulfate)
CID 101287567

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyltricosyl hydrogen sulfate?
The IUPAC name of 2-hexadecyltricosyl hydrogen sulfate (CID 101289271) is 2-hexadecyltricosyl hydrogen sulfate.
What is the SMILES notation for 2-hexadecyltricosyl hydrogen sulfate?
The canonical SMILES for 2-hexadecyltricosyl hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-hexadecyltricosyl hydrogen sulfate?
The InChIKey is OIEBGXGHZBBIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39(38-43-44(40,41)42)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39H,3-38H2,1-2H3,(H,40,41,42).
What are the key properties of 2-hexadecyltricosyl hydrogen sulfate?
2-hexadecyltricosyl hydrogen sulfate has a molecular weight of 645.13 g/mol, XLogP of 14.12, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyltricosyl hydrogen sulfate is sourced from PubChem (CID 101289271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).