2-heptadecyltetracosyl hydrogen sulfate

C41H84O4S — CID 101289299

IUPAC2-heptadecyltetracosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C41H84O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-41(40-45-46(42,43)44)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H,42,43,44)
InChIKeyDEEDUDQXJLUMPS-UHFFFAOYSA-N
MW673.19 g/mol
LogP14.90
Rot. Bonds40

About 2-heptadecyltetracosyl hydrogen sulfate

2-heptadecyltetracosyl hydrogen sulfate (PubChem CID 101289299) has the molecular formula C41H84O4S and a molecular weight of 673.19 g/mol. Its IUPAC name is 2-heptadecyltetracosyl hydrogen sulfate.

Molecular Properties

Compound Name2-heptadecyltetracosyl hydrogen sulfate
PubChem CID101289299
Molecular FormulaC41H84O4S
Molecular Weight673.19 g/mol
Exact Mass672.61
IUPAC Name2-heptadecyltetracosyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C41H84O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-41(40-45-46(42,43)44)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H,42,43,44)
InChIKeyDEEDUDQXJLUMPS-UHFFFAOYSA-N
XLogP14.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.19
LogP ≤ 514.90
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-hexadecyltricosyl hydrogen sulfate
CID 101289271
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-heptadecyltetracosyl hydrogen sulfate?
The IUPAC name of 2-heptadecyltetracosyl hydrogen sulfate (CID 101289299) is 2-heptadecyltetracosyl hydrogen sulfate.
What is the SMILES notation for 2-heptadecyltetracosyl hydrogen sulfate?
The canonical SMILES for 2-heptadecyltetracosyl hydrogen sulfate is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-heptadecyltetracosyl hydrogen sulfate?
The InChIKey is DEEDUDQXJLUMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84O4S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-41(40-45-46(42,43)44)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H,42,43,44).
What are the key properties of 2-heptadecyltetracosyl hydrogen sulfate?
2-heptadecyltetracosyl hydrogen sulfate has a molecular weight of 673.19 g/mol, XLogP of 14.90, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyltetracosyl hydrogen sulfate is sourced from PubChem (CID 101289299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).