2-undecylheptadecyl hydrogen sulfate

C28H58O4S — CID 101287541

IUPAC2-undecylheptadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C28H58O4S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-28(27-32-33(29,30)31)25-23-21-19-17-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,29,30,31)
InChIKeyOLCCGPUNDFCODU-UHFFFAOYSA-N
MW490.84 g/mol
LogP9.82
Rot. Bonds27

About 2-undecylheptadecyl hydrogen sulfate

2-undecylheptadecyl hydrogen sulfate (PubChem CID 101287541) has the molecular formula C28H58O4S and a molecular weight of 490.84 g/mol. Its IUPAC name is 2-undecylheptadecyl hydrogen sulfate.

Molecular Properties

Compound Name2-undecylheptadecyl hydrogen sulfate
PubChem CID101287541
Molecular FormulaC28H58O4S
Molecular Weight490.84 g/mol
Exact Mass490.41
IUPAC Name2-undecylheptadecyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCC)COS(=O)(=O)O
InChIInChI=1S/C28H58O4S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-28(27-32-33(29,30)31)25-23-21-19-17-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,29,30,31)
InChIKeyOLCCGPUNDFCODU-UHFFFAOYSA-N
XLogP9.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.84
LogP ≤ 59.82
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-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-octyltricosyl hydrogen sulfate
CID 101287411
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
[(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-undecylheptadecyl hydrogen sulfate?
The IUPAC name of 2-undecylheptadecyl hydrogen sulfate (CID 101287541) is 2-undecylheptadecyl hydrogen sulfate.
What is the SMILES notation for 2-undecylheptadecyl hydrogen sulfate?
The canonical SMILES for 2-undecylheptadecyl hydrogen sulfate is CCCCCCCCCCCCCCCC(CCCCCCCCCCC)COS(=O)(=O)O.
What is the InChIKey of 2-undecylheptadecyl hydrogen sulfate?
The InChIKey is OLCCGPUNDFCODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O4S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-28(27-32-33(29,30)31)25-23-21-19-17-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,29,30,31).
What are the key properties of 2-undecylheptadecyl hydrogen sulfate?
2-undecylheptadecyl hydrogen sulfate has a molecular weight of 490.84 g/mol, XLogP of 9.82, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecylheptadecyl hydrogen sulfate is sourced from PubChem (CID 101287541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).